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CHEMDIV-ZINC03907663

 MMsINC code: MMs00919730
Type: Ionized
Formula: C17H23ClN3O2+
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C17H22ClN3O2/c1-3-21(4-2)11-5-10-19-17(22)15-12-16(23-20-15)13-6-8-14(18)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -4.18944  SlogP: 2.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404379  Sterimol/B1: 2.47435  Sterimol/B2: 2.70889  Sterimol/B3: 4.95556
  Sterimol/B4: 6.50242  Sterimol/L: 20.7725 
 
 Surface and Volume Properties
  Accessible surface: 640.577  Positive charged surface: 386.524  Negative charged surface: 254.053  Volume: 331.125
  Hydrophobic surface: 501.324  Hydrophilic surface: 139.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00919729
CHEMDIV-ZINC03907663