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ANALYTICONDISCOVERY-ZINC04277794

 MMsINC code: MMs00035324
Type: Neutral
Formula: C22H32N4O5
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCNC1)C(=O)C1CCNCC1)C(OC)=O
InChI:   InChI=1/C22H32N4O5/c1-30-17-5-3-15(4-6-17)13-18(22(29)31-2)25-20(27)19-14-24-11-12-26(19)21(28)16-7-9-23-10-8-16/h3-6,16,18-19,23-24H,7-14H2,1-2H3,(H,25,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.521 g/mol  logS: -2.10919  SlogP: -0.30453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211027  Sterimol/B1: 2.16897  Sterimol/B2: 4.0183  Sterimol/B3: 5.48771
  Sterimol/B4: 12.6033  Sterimol/L: 15.3223 
 
 Surface and Volume Properties
  Accessible surface: 699.251  Positive charged surface: 573.114  Negative charged surface: 126.137  Volume: 414.75
  Hydrophobic surface: 580.68  Hydrophilic surface: 118.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00035325
ANALYTICONDISCOVERY-ZINC04277794