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OTAVA-ZINC01984679

 MMsINC code: MMs02577592
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1cc(C)c(NC(=O)c2ccc(OC(C(=O)Nc3ccccc3)C)cc2)cc1
InChI:   InChI=1/C23H21ClN2O3/c1-15-14-18(24)10-13-21(15)26-23(28)17-8-11-20(12-9-17)29-16(2)22(27)25-19-6-4-3-5-7-19/h3-14,16H,1-2H3,(H,25,27)(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.62365  SlogP: 5.30672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318144  Sterimol/B1: 2.08752  Sterimol/B2: 3.82613  Sterimol/B3: 4.42027
  Sterimol/B4: 6.56525  Sterimol/L: 23.4376 
 
 Surface and Volume Properties
  Accessible surface: 699.86  Positive charged surface: 357.852  Negative charged surface: 342.008  Volume: 383.5
  Hydrophobic surface: 606.48  Hydrophilic surface: 93.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.