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KEYORGANICS-ZINC04050823

 MMsINC code: MMs02119050
Type: Ionized
Formula: C17H20ClN4O+
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(nc1)N1CC[NH+](CC1)C
InChI:   InChI=1/C17H19ClN4O/c1-21-8-10-22(11-9-21)16-7-6-15(12-19-16)20-17(23)13-2-4-14(18)5-3-13/h2-7,12H,8-11H2,1H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -3.09203  SlogP: 1.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343786  Sterimol/B1: 2.29443  Sterimol/B2: 2.98568  Sterimol/B3: 4.67363
  Sterimol/B4: 5.04569  Sterimol/L: 19.9199 
 
 Surface and Volume Properties
  Accessible surface: 596.664  Positive charged surface: 407.935  Negative charged surface: 188.729  Volume: 319.25
  Hydrophobic surface: 485.692  Hydrophilic surface: 110.972
 
 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:


MMs02119049
KEYORGANICS-ZINC04050823