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PUBCHEM-ZINC05821990

 MMsINC code: MMs03401022
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(N(Nc1ccccc1)c1ccccc1)C(CCCC)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H27N3O2/c1-2-3-19-23(24(29)26-20-13-7-4-8-14-20)25(30)28(22-17-11-6-12-18-22)27-21-15-9-5-10-16-21/h4-18,23,27H,2-3,19H2,1H3,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.62791  SlogP: 5.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308278  Sterimol/B1: 2.33968  Sterimol/B2: 2.43703  Sterimol/B3: 8.7705
  Sterimol/B4: 10.7968  Sterimol/L: 15.8471 
 
 Surface and Volume Properties
  Accessible surface: 701.12  Positive charged surface: 420.678  Negative charged surface: 280.442  Volume: 410.375
  Hydrophobic surface: 627.727  Hydrophilic surface: 73.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.