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CHEMDIV-ZINC04747603

 MMsINC code: MMs00946782
Type: Neutral
Formula: C25H39N3O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C25H39N3O3/c1-18(2)17-21(26-24(29)20-11-9-19(3)10-12-20)25(30)28-15-13-27(14-16-28)22-7-5-6-8-23(22)31-4/h5-8,18-21H,9-17H2,1-4H3,(H,26,29)/t19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.605 g/mol  logS: -5.67982  SlogP: 3.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950048  Sterimol/B1: 1.969  Sterimol/B2: 3.35131  Sterimol/B3: 6.97045
  Sterimol/B4: 8.81214  Sterimol/L: 17.5663 
 
 Surface and Volume Properties
  Accessible surface: 741.405  Positive charged surface: 568.232  Negative charged surface: 173.174  Volume: 442.75
  Hydrophobic surface: 638.809  Hydrophilic surface: 102.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.