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OTAVA-ZINC00952891

 MMsINC code: MMs02557881
Type: Neutral
Formula: C21H20ClN3O
SMILES:   Clc1cc(C)c(NC(=O)c2ccccc2-c2[nH]nc3c2CCCC3)cc1
InChI:   InChI=1/C21H20ClN3O/c1-13-12-14(22)10-11-18(13)23-21(26)16-7-3-2-6-15(16)20-17-8-4-5-9-19(17)24-25-20/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.864 g/mol  logS: -6.16966  SlogP: 5.16956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173623  Sterimol/B1: 3.19404  Sterimol/B2: 5.28276  Sterimol/B3: 5.71004
  Sterimol/B4: 6.74167  Sterimol/L: 13.2276 
 
 Surface and Volume Properties
  Accessible surface: 604.844  Positive charged surface: 359.979  Negative charged surface: 244.865  Volume: 344.25
  Hydrophobic surface: 541.276  Hydrophilic surface: 63.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.