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CHEMDIV-ZINC04910336

 MMsINC code: MMs00964291
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C26H29N3O/c1-2-20-12-6-8-14-23(20)28-25-18-22(21-13-7-9-15-24(21)29-25)26(30)27-17-16-19-10-4-3-5-11-19/h6-10,12-15,18H,2-5,11,16-17H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -6.69417  SlogP: 6.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305188  Sterimol/B1: 2.29879  Sterimol/B2: 3.42187  Sterimol/B3: 3.58756
  Sterimol/B4: 11.7277  Sterimol/L: 20.5302 
 
 Surface and Volume Properties
  Accessible surface: 730.237  Positive charged surface: 475.392  Negative charged surface: 249.275  Volume: 411.875
  Hydrophobic surface: 638.474  Hydrophilic surface: 91.763
 
 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.