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IBS-ZINC02401316

 MMsINC code: MMs01851988
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)Cc2ccccc2)C1
InChI:   InChI=1/C23H21N3O3/c1-29-18-9-7-16(8-10-18)17-12-20-19(21(27)13-17)14-24-23(25-20)26-22(28)11-15-5-3-2-4-6-15/h2-10,14,17H,11-13H2,1H3,(H,24,25,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.19887  SlogP: 3.57904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388361  Sterimol/B1: 2.35581  Sterimol/B2: 3.14683  Sterimol/B3: 4.60851
  Sterimol/B4: 7.08488  Sterimol/L: 22.5387 
 
 Surface and Volume Properties
  Accessible surface: 685.6  Positive charged surface: 458.86  Negative charged surface: 226.74  Volume: 370.125
  Hydrophobic surface: 561.454  Hydrophilic surface: 124.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.