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CHEMBRIDGE-ZINC01003956

 MMsINC code: MMs00651620
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(NC1CCCCC1)c1ccccc1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H26N2O2/c28-24(17-19-11-8-10-18-9-4-5-14-21(18)19)27-23-16-7-6-15-22(23)25(29)26-20-12-2-1-3-13-20/h4-11,14-16,20H,1-3,12-13,17H2,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.91149  SlogP: 5.08347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849978  Sterimol/B1: 2.21311  Sterimol/B2: 2.32124  Sterimol/B3: 6.25039
  Sterimol/B4: 9.2921  Sterimol/L: 18.2492 
 
 Surface and Volume Properties
  Accessible surface: 685.132  Positive charged surface: 437.052  Negative charged surface: 239.788  Volume: 390
  Hydrophobic surface: 637.588  Hydrophilic surface: 47.544
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.