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PUBCHEM-ZINC06270262

 MMsINC code: MMs03650858
Type: Ionized
Formula: C16H18Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H17Cl2N3/c17-13-5-4-12(11-14(13)18)16(15-3-1-2-6-20-15)21-9-7-19-8-10-21/h1-6,11,16,19H,7-10H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.247 g/mol  logS: -3.27898  SlogP: 2.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252966  Sterimol/B1: 2.98062  Sterimol/B2: 3.11021  Sterimol/B3: 5.64899
  Sterimol/B4: 9.33223  Sterimol/L: 12.7696 
 
 Surface and Volume Properties
  Accessible surface: 543.058  Positive charged surface: 325.763  Negative charged surface: 217.296  Volume: 302.5
  Hydrophobic surface: 500.645  Hydrophilic surface: 42.413
 
 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:


MMs03650857
PUBCHEM-ZINC06270262