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IBS-ZINC05307956

 MMsINC code: MMs01938060
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H29N3O2/c1-17(2)19-11-13-21(14-12-19)27-24(29)20-9-7-18(8-10-20)15-28-16-26-23-6-4-3-5-22(23)25(28)30/h3-6,11-14,16-18,20H,7-10,15H2,1-2H3,(H,27,29)/t18-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.27126  SlogP: 5.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652841  Sterimol/B1: 2.72207  Sterimol/B2: 2.7229  Sterimol/B3: 5.16456
  Sterimol/B4: 8.62384  Sterimol/L: 20.3222 
 
 Surface and Volume Properties
  Accessible surface: 703.824  Positive charged surface: 466.807  Negative charged surface: 237.017  Volume: 404.75
  Hydrophobic surface: 576.935  Hydrophilic surface: 126.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.