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ASINEX-ZINC00880266

 MMsINC code: MMs00205599
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1Nc2c(C=C1CN(Cc1cccnc1)C(=O)Nc1ccccc1)cc(cc2C)C
InChI:   InChI=1/C25H24N4O2/c1-17-11-18(2)23-20(12-17)13-21(24(30)28-23)16-29(15-19-7-6-10-26-14-19)25(31)27-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.10059  SlogP: 5.03464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864034  Sterimol/B1: 2.93094  Sterimol/B2: 4.64016  Sterimol/B3: 4.9364
  Sterimol/B4: 8.67512  Sterimol/L: 16.4146 
 
 Surface and Volume Properties
  Accessible surface: 696.518  Positive charged surface: 438.354  Negative charged surface: 258.164  Volume: 404.25
  Hydrophobic surface: 606.701  Hydrophilic surface: 89.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.