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IBS-ZINC02113747

 MMsINC code: MMs01788216
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1C
InChI:   InChI=1/C27H23N3O2/c1-17-7-3-4-8-20(17)25-26-22(21-9-5-6-10-23(21)29-26)15-24(30-25)27(31)28-16-18-11-13-19(32-2)14-12-18/h3-15,29H,16H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.24975  SlogP: 5.89652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493101  Sterimol/B1: 2.30299  Sterimol/B2: 5.50443  Sterimol/B3: 5.70529
  Sterimol/B4: 7.21936  Sterimol/L: 20.3821 
 
 Surface and Volume Properties
  Accessible surface: 723.551  Positive charged surface: 424.526  Negative charged surface: 284.723  Volume: 413
  Hydrophobic surface: 645.028  Hydrophilic surface: 78.523
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.