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CHEMBRIDGE-ZINC00468995

 MMsINC code: MMs00626062
Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C(NC1CCCCC1)c1ccccc1NC(=O)Cc1ccccc1
InChI:   InChI=1/C21H24N2O2/c24-20(15-16-9-3-1-4-10-16)23-19-14-8-7-13-18(19)21(25)22-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -5.03361  SlogP: 3.93027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559017  Sterimol/B1: 2.81198  Sterimol/B2: 3.33541  Sterimol/B3: 4.2576
  Sterimol/B4: 7.99897  Sterimol/L: 18.2883 
 
 Surface and Volume Properties
  Accessible surface: 632.392  Positive charged surface: 418.001  Negative charged surface: 214.391  Volume: 341.875
  Hydrophobic surface: 578.789  Hydrophilic surface: 53.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.