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COMGENEX-ZINC06690658

 MMsINC code: MMs01186137
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(ccc1)CC(=O)NC(C)c1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C20H20ClN3O3/c1-3-24-17-8-7-14(20(26)27)11-16(17)23-19(24)12(2)22-18(25)10-13-5-4-6-15(21)9-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,26,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.86402  SlogP: 4.18957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798028  Sterimol/B1: 2.45528  Sterimol/B2: 4.252  Sterimol/B3: 5.54819
  Sterimol/B4: 8.64007  Sterimol/L: 19.4158 
 
 Surface and Volume Properties
  Accessible surface: 654.372  Positive charged surface: 364.567  Negative charged surface: 289.805  Volume: 356.75
  Hydrophobic surface: 464.044  Hydrophilic surface: 190.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01186138
COMGENEX-ZINC06690658