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OTAVA-ZINC05484290

 MMsINC code: MMs02597768
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccc(NC(=O)c2ccc(OC(C(=O)Nc3ccc(cc3)C)C)cc2)cc1
InChI:   InChI=1/C23H21ClN2O3/c1-15-3-9-19(10-4-15)25-22(27)16(2)29-21-13-5-17(6-14-21)23(28)26-20-11-7-18(24)8-12-20/h3-14,16H,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.9371  SlogP: 5.30672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326995  Sterimol/B1: 2.6136  Sterimol/B2: 3.83472  Sterimol/B3: 4.29297
  Sterimol/B4: 6.23067  Sterimol/L: 24.4879 
 
 Surface and Volume Properties
  Accessible surface: 709.001  Positive charged surface: 365.152  Negative charged surface: 343.85  Volume: 384.25
  Hydrophobic surface: 609.104  Hydrophilic surface: 99.897
 
 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.