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PUBCHEM-ZINC04346422

 MMsINC code: MMs03115489
Type: Neutral
Formula: C25H23N3O2
SMILES:   o1nc(nc1-c1ccccc1C)CC(=O)NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-18-10-8-9-15-21(18)25-27-23(28-30-25)17-24(29)26-22(20-13-6-3-7-14-20)16-19-11-4-2-5-12-19/h2-15,22H,16-17H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.46252  SlogP: 4.78316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791759  Sterimol/B1: 3.01546  Sterimol/B2: 4.07749  Sterimol/B3: 4.81308
  Sterimol/B4: 9.83178  Sterimol/L: 17.1093 
 
 Surface and Volume Properties
  Accessible surface: 708.387  Positive charged surface: 398.307  Negative charged surface: 310.08  Volume: 396.125
  Hydrophobic surface: 635.095  Hydrophilic surface: 73.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.