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ASINEX-ZINC00780144

 MMsINC code: MMs00160048
Type: Neutral
Formula: C25H24N2O3
SMILES:   OC1(c2c(N(Cc3ccccc3)C1=O)cccc2)CC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H24N2O3/c1-26(2)20-14-12-19(13-15-20)23(28)16-25(30)21-10-6-7-11-22(21)27(24(25)29)17-18-8-4-3-5-9-18/h3-15,30H,16-17H2,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=127.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.07732  SlogP: 4.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130542  Sterimol/B1: 3.8838  Sterimol/B2: 4.38829  Sterimol/B3: 5.57831
  Sterimol/B4: 6.6012  Sterimol/L: 16.3858 
 
 Surface and Volume Properties
  Accessible surface: 669.79  Positive charged surface: 432.008  Negative charged surface: 237.782  Volume: 393.75
  Hydrophobic surface: 593.902  Hydrophilic surface: 75.888
 
 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.