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CHEMBRIDGE-ZINC05013414

 MMsINC code: MMs00826347
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C1N(c2c(cccc2)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)CCC
C
InChI:   InChI=1/C28H25N3O/c1-2-3-16-31-26-15-9-6-12-21(26)28(27(31)32,22-17-29-24-13-7-4-10-19(22)24)23-18-30-25-14-8-5-11-20(23)25/h4-15,17-18,29-30H,2-3,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.57377  SlogP: 6.1303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369283  Sterimol/B1: 3.13432  Sterimol/B2: 5.47202  Sterimol/B3: 7.47075
  Sterimol/B4: 8.57022  Sterimol/L: 14.4624 
 
 Surface and Volume Properties
  Accessible surface: 682.47  Positive charged surface: 409.907  Negative charged surface: 268.964  Volume: 417.875
  Hydrophobic surface: 567.362  Hydrophilic surface: 115.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.