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COMGENEX-ZINC06690460

 MMsINC code: MMs01185856
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc(ccc1)CC(=O)NCc1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C21H20ClN3O3/c22-16-3-1-2-14(8-16)9-20(26)23-11-19-24-17-10-15(21(27)28)6-7-18(17)25(19)12-13-4-5-13/h1-3,6-8,10,13H,4-5,9,11-12H2,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -4.83831  SlogP: 4.18957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399276  Sterimol/B1: 3.20465  Sterimol/B2: 3.23898  Sterimol/B3: 3.66527
  Sterimol/B4: 7.60653  Sterimol/L: 19.9042 
 
 Surface and Volume Properties
  Accessible surface: 668.911  Positive charged surface: 370.244  Negative charged surface: 298.667  Volume: 368.625
  Hydrophobic surface: 472.351  Hydrophilic surface: 196.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01185857
COMGENEX-ZINC06690460