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PUBCHEM-ZINC03033210

 MMsINC code: MMs02983466
Type: Neutral
Formula: C26H23N3O2
SMILES:   O1CCCC1CNC(=O)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-26(27-17-21-12-7-15-31-21)20-13-14-22-23(16-20)29-25(19-10-5-2-6-11-19)24(28-22)18-8-3-1-4-9-18/h1-6,8-11,13-14,16,21H,7,12,15,17H2,(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.31559  SlogP: 4.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188876  Sterimol/B1: 3.05642  Sterimol/B2: 3.29074  Sterimol/B3: 3.32365
  Sterimol/B4: 8.66334  Sterimol/L: 20.4845 
 
 Surface and Volume Properties
  Accessible surface: 700.999  Positive charged surface: 442.163  Negative charged surface: 253.578  Volume: 400.25
  Hydrophobic surface: 613.842  Hydrophilic surface: 87.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.