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ANALYTICONDISCOVERY-ZINC05413348

 MMsINC code: MMs00036668
Type: Neutral
Formula: C29H42N4O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)C1CCCCC
1)C(OC)=O
InChI:   InChI=1/C29H42N4O6/c1-38-23-10-8-20(9-11-23)18-24(29(37)39-2)31-26(34)25-19-32(27(35)22-12-14-30-15-13-22)16-17-33(25)28(36)21-6-4-3-5-7-21/h8-11,21-22,24-25,30H,3-7,12-19H2,1-2H3,(H,31,34)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.677 g/mol  logS: -4.26335  SlogP: 1.51477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905507  Sterimol/B1: 3.62245  Sterimol/B2: 4.7901  Sterimol/B3: 5.12143
  Sterimol/B4: 11.3624  Sterimol/L: 19.0976 
 
 Surface and Volume Properties
  Accessible surface: 817.753  Positive charged surface: 644.915  Negative charged surface: 172.838  Volume: 526.5
  Hydrophobic surface: 699.925  Hydrophilic surface: 117.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036669
ANALYTICONDISCOVERY-ZINC05413348