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COMGENEX-ZINC06724512

 MMsINC code: MMs01195136
Type: Neutral
Formula: C24H22ClN3O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1ccncc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H22ClN3O/c1-28-16-22(20-4-2-3-5-23(20)28)21(18-6-8-19(25)9-7-18)14-24(29)27-15-17-10-12-26-13-11-17/h2-13,16,21H,14-15H2,1H3,(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.913 g/mol  logS: -4.54482  SlogP: 5.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155708  Sterimol/B1: 2.29116  Sterimol/B2: 4.36042  Sterimol/B3: 7.4671
  Sterimol/B4: 8.84311  Sterimol/L: 17.151 
 
 Surface and Volume Properties
  Accessible surface: 700.433  Positive charged surface: 433.122  Negative charged surface: 262.537  Volume: 395.625
  Hydrophobic surface: 637.57  Hydrophilic surface: 62.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.