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CHEMDIV-ZINC06806688

MMsINC code: MMs01034139

Type: Neutral
Formula: C27H24N4O
SMILES:   O=C(N1CCC(CC1)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)c1ccncc
1
InChI:   InChI=1/C27H24N4O/c32-26(19-9-13-28-14-10-19)31-15-11-27(12-16-31,22-17-29-24-7-3-1-5-20(22)24)23-18-30-25-8-4-2-6-21(23)25/h1-10,13-14,17-18,29-30H,11-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -4.64545  SlogP: 5.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235827  Sterimol/B1: 2.93872  Sterimol/B2: 3.7294  Sterimol/B3: 5.39757
  Sterimol/B4: 9.53437  Sterimol/L: 14.8095 
 
 Surface and Volume Properties
  Accessible surface: 656.27  Positive charged surface: 415.245  Negative charged surface: 237.665  Volume: 405.75
  Hydrophobic surface: 536.082  Hydrophilic surface: 120.188
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.