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PUBCHEM-ZINC06549126

 MMsINC code: MMs03792127
Type: Ionized
Formula: C17H22ClN3+2
SMILES:   Clc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1ncccc1
InChI:   InChI=1/C17H20ClN3/c18-15-6-3-5-14(13-15)17(16-7-1-2-9-20-16)21-11-4-8-19-10-12-21/h1-3,5-7,9,13,17,19H,4,8,10-12H2/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.837 g/mol  logS: -2.72207  SlogP: 0.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226366  Sterimol/B1: 2.95764  Sterimol/B2: 3.35055  Sterimol/B3: 5.66179
  Sterimol/B4: 8.44975  Sterimol/L: 11.7836 
 
 Surface and Volume Properties
  Accessible surface: 540.912  Positive charged surface: 367.19  Negative charged surface: 173.722  Volume: 307.375
  Hydrophobic surface: 481.187  Hydrophilic surface: 59.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03792126
PUBCHEM-ZINC06549126