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CHEMDIV-ZINC02910658

 MMsINC code: MMs00889397
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c29-24(19-11-5-2-6-12-19)28-23(25(30)27-16-18-9-3-1-4-10-18)15-20-17-26-22-14-8-7-13-21(20)22/h1-14,17,23,26H,15-16H2,(H,27,30)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.59075  SlogP: 4.09177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657936  Sterimol/B1: 3.4892  Sterimol/B2: 3.84622  Sterimol/B3: 5.10103
  Sterimol/B4: 6.05352  Sterimol/L: 18.0122 
 
 Surface and Volume Properties
  Accessible surface: 666.693  Positive charged surface: 399.055  Negative charged surface: 264  Volume: 391.5
  Hydrophobic surface: 558.565  Hydrophilic surface: 108.128
 
 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.