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CHEMBRIDGE-ZINC01133309

 MMsINC code: MMs00667806
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC(C)C)c1ccc(cc1)-c1nn(cc1C(=O)N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C25H29N3O2/c1-19(2)18-30-22-13-11-20(12-14-22)24-23(25(29)27-15-7-4-8-16-27)17-28(26-24)21-9-5-3-6-10-21/h3,5-6,9-14,17,19H,4,7-8,15-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.50939  SlogP: 5.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440911  Sterimol/B1: 2.491  Sterimol/B2: 4.85687  Sterimol/B3: 6.5444
  Sterimol/B4: 6.8688  Sterimol/L: 19.438 
 
 Surface and Volume Properties
  Accessible surface: 723.329  Positive charged surface: 464.459  Negative charged surface: 258.87  Volume: 412.375
  Hydrophobic surface: 631.654  Hydrophilic surface: 91.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.