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PUBCHEM-ZINC06269283

 MMsINC code: MMs03650039
Type: Ionized
Formula: C17H21Cl2N3+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cccnc1
InChI:   InChI=1/C17H19Cl2N3/c18-15-5-4-13(11-16(15)19)17(14-3-1-6-21-12-14)22-9-2-7-20-8-10-22/h1,3-6,11-12,17,20H,2,7-10H2/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.282 g/mol  logS: -3.30344  SlogP: 1.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212543  Sterimol/B1: 2.53589  Sterimol/B2: 3.32525  Sterimol/B3: 5.08653
  Sterimol/B4: 10.1747  Sterimol/L: 12.7395 
 
 Surface and Volume Properties
  Accessible surface: 555.287  Positive charged surface: 350.999  Negative charged surface: 204.288  Volume: 321.75
  Hydrophobic surface: 475.769  Hydrophilic surface: 79.518
 
 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:


MMs03650038
PUBCHEM-ZINC06269283