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COMGENEX-ZINC06754266

 MMsINC code: MMs01200013
Type: Tautomer
Formula: C24H31ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C1N(CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C24H31ClN2O3/c1-6-27-12-11-17-13-20(29-4)21(30-5)14-19(17)23(27)22(15(2)3)26-24(28)16-7-9-18(25)10-8-16/h7-10,13-15,22-23H,6,11-12H2,1-5H3,(H,26,28)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.976 g/mol  logS: -5.27368  SlogP: 4.82637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481896  Sterimol/B1: 2.70552  Sterimol/B2: 4.09084  Sterimol/B3: 8.33079
  Sterimol/B4: 8.8132  Sterimol/L: 15.4282 
 
 Surface and Volume Properties
  Accessible surface: 684.956  Positive charged surface: 451.488  Negative charged surface: 233.468  Volume: 417.75
  Hydrophobic surface: 602.933  Hydrophilic surface: 82.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01200012
COMGENEX-ZINC06754266