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ASINEX-ZINC00871679

 MMsINC code: MMs00202031
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H23N3O3/c29-24(27-20-11-5-2-6-12-20)23(15-19-16-26-22-14-8-7-13-21(19)22)28-25(30)31-17-18-9-3-1-4-10-18/h1-14,16,23,26H,15,17H2,(H,27,29)(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.72353  SlogP: 4.91047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669969  Sterimol/B1: 3.10209  Sterimol/B2: 3.59556  Sterimol/B3: 4.21228
  Sterimol/B4: 10.3914  Sterimol/L: 18.0108 
 
 Surface and Volume Properties
  Accessible surface: 725.994  Positive charged surface: 414.94  Negative charged surface: 308.455  Volume: 401.25
  Hydrophobic surface: 607.18  Hydrophilic surface: 118.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.