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CHEMBLOCK-ZINC01426311

 MMsINC code: MMs00521154
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23N3O2/c1-17(29)27-24(15-19-16-26-22-13-7-5-12-21(19)22)25(30)28-23-14-8-6-11-20(23)18-9-3-2-4-10-18/h2-14,16,24,26H,15H2,1H3,(H,27,29)(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.31255  SlogP: 4.52077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691731  Sterimol/B1: 2.53604  Sterimol/B2: 3.05619  Sterimol/B3: 4.76381
  Sterimol/B4: 8.65765  Sterimol/L: 16.8129 
 
 Surface and Volume Properties
  Accessible surface: 657.863  Positive charged surface: 373.449  Negative charged surface: 278.308  Volume: 390.5
  Hydrophobic surface: 562.188  Hydrophilic surface: 95.675
 
 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.