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COMGENEX-ZINC06712161

 MMsINC code: MMs01191727
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1ccc(cc1)C(CC(=O)N1CCN(CC1)C(=O)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H29N3O3/c1-18(29)27-12-14-28(15-13-27)25(30)16-22(19-8-10-20(31-3)11-9-19)23-17-26(2)24-7-5-4-6-21(23)24/h4-11,17,22H,12-16H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -3.46794  SlogP: 3.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159715  Sterimol/B1: 4.428  Sterimol/B2: 5.26784  Sterimol/B3: 5.30237
  Sterimol/B4: 9.49775  Sterimol/L: 16.598 
 
 Surface and Volume Properties
  Accessible surface: 716.344  Positive charged surface: 517.54  Negative charged surface: 195.939  Volume: 416.25
  Hydrophobic surface: 650.493  Hydrophilic surface: 65.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.