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PUBCHEM-ZINC05587168

 MMsINC code: MMs03314846
Type: Neutral
Formula: C24H35N3O
SMILES:   O1CCN(CC1)C=1CC(C\C(=N/c2cc3N(C)C(C)C(c3cc2)(C)C)\C=1)(C)C
InChI:   InChI=1/C24H35N3O/c1-17-24(4,5)21-8-7-18(14-22(21)26(17)6)25-19-13-20(16-23(2,3)15-19)27-9-11-28-12-10-27/h7-8,13-14,17H,9-12,15-16H2,1-6H3/b25-19-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -4.58818  SlogP: 4.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576091  Sterimol/B1: 3.10628  Sterimol/B2: 4.32956  Sterimol/B3: 4.88218
  Sterimol/B4: 5.97506  Sterimol/L: 18.6503 
 
 Surface and Volume Properties
  Accessible surface: 659.57  Positive charged surface: 506.479  Negative charged surface: 153.09  Volume: 400.125
  Hydrophobic surface: 531.877  Hydrophilic surface: 127.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.