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CHEMDIV-ZINC04712518

 MMsINC code: MMs00943545
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCN1CCCC1
InChI:   InChI=1/C18H24ClN3O2/c19-15-6-2-1-5-14(15)13-22-16(7-8-17(22)23)18(24)20-9-12-21-10-3-4-11-21/h1-2,5-6,16H,3-4,7-13H2,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -3.01468  SlogP: 2.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569691  Sterimol/B1: 2.37513  Sterimol/B2: 2.64913  Sterimol/B3: 4.71168
  Sterimol/B4: 7.78977  Sterimol/L: 18.1488 
 
 Surface and Volume Properties
  Accessible surface: 614.347  Positive charged surface: 418.821  Negative charged surface: 195.526  Volume: 338
  Hydrophobic surface: 549.77  Hydrophilic surface: 64.577
 
 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


MMs00943546
CHEMDIV-ZINC04712518