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COMGENEX-ZINC04219709

 MMsINC code: MMs01130775
Type: Neutral
Formula: C19H28ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1C)C(=O)CCNCC(C)C
InChI:   InChI=1/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.905 g/mol  logS: -3.08155  SlogP: 2.6486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340655  Sterimol/B1: 2.49563  Sterimol/B2: 2.79044  Sterimol/B3: 3.63246
  Sterimol/B4: 10.2096  Sterimol/L: 18.8991 
 
 Surface and Volume Properties
  Accessible surface: 658.696  Positive charged surface: 433.442  Negative charged surface: 225.253  Volume: 360.75
  Hydrophobic surface: 537.842  Hydrophilic surface: 120.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01130776
COMGENEX-ZINC04219709