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CHEMBRIDGE-ZINC04893041

 MMsINC code: MMs00809102
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NCCCCc1ccccc1)c1ccc(nc1)C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C27H31N3O2/c31-26(28-19-9-7-15-22-11-3-1-4-12-22)24-17-18-25(30-21-24)27(32)29-20-10-8-16-23-13-5-2-6-14-23/h1-6,11-14,17-18,21H,7-10,15-16,19-20H2,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.66464  SlogP: 4.58694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171561  Sterimol/B1: 2.097  Sterimol/B2: 3.61747  Sterimol/B3: 3.61811
  Sterimol/B4: 7.93984  Sterimol/L: 28.5607 
 
 Surface and Volume Properties
  Accessible surface: 837.737  Positive charged surface: 545.973  Negative charged surface: 291.765  Volume: 449.5
  Hydrophobic surface: 728.548  Hydrophilic surface: 109.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.