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CHEMDIV-ZINC04712509

 MMsINC code: MMs00943529
Type: Neutral
Formula: C16H22ClN3O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCN(C)C
InChI:   InChI=1/C16H22ClN3O2/c1-19(2)10-9-18-16(22)14-7-8-15(21)20(14)11-12-5-3-4-6-13(12)17/h3-6,14H,7-11H2,1-2H3,(H,18,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.824 g/mol  logS: -2.4623  SlogP: 1.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726404  Sterimol/B1: 2.96353  Sterimol/B2: 3.90582  Sterimol/B3: 4.17224
  Sterimol/B4: 7.26432  Sterimol/L: 15.7517 
 
 Surface and Volume Properties
  Accessible surface: 573.114  Positive charged surface: 403.391  Negative charged surface: 169.723  Volume: 310.5
  Hydrophobic surface: 506.317  Hydrophilic surface: 66.797
 
 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


MMs00943530
CHEMDIV-ZINC04712509