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PUBCHEM-ZINC06079759

 MMsINC code: MMs03532327
Type: Ionized
Formula: C16H18Cl2N3+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1ccncc1
InChI:   InChI=1/C16H17Cl2N3/c17-13-1-2-14(15(18)11-13)16(12-3-5-19-6-4-12)21-9-7-20-8-10-21/h1-6,11,16,20H,7-10H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.247 g/mol  logS: -3.12606  SlogP: 2.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272213  Sterimol/B1: 2.71059  Sterimol/B2: 3.21234  Sterimol/B3: 6.22937
  Sterimol/B4: 8.11844  Sterimol/L: 13.1893 
 
 Surface and Volume Properties
  Accessible surface: 530.864  Positive charged surface: 332.824  Negative charged surface: 198.04  Volume: 301.625
  Hydrophobic surface: 471.338  Hydrophilic surface: 59.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03532326
PUBCHEM-ZINC06079759