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COMGENEX-ZINC06689217

 MMsINC code: MMs01184314
Type: Tautomer
Formula: C15H19Cl2N3+2
SMILES:   Clc1cc(Cl)ccc1Cn1cc[nH+]c1C[NH2+]CC1CC1
InChI:   InChI=1/C15H17Cl2N3/c16-13-4-3-12(14(17)7-13)10-20-6-5-19-15(20)9-18-8-11-1-2-11/h3-7,11,18H,1-2,8-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.244 g/mol  logS: -3.27184  SlogP: 2.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130572  Sterimol/B1: 3.43524  Sterimol/B2: 3.55155  Sterimol/B3: 3.76001
  Sterimol/B4: 9.19792  Sterimol/L: 14.1404 
 
 Surface and Volume Properties
  Accessible surface: 549.749  Positive charged surface: 347.192  Negative charged surface: 202.557  Volume: 298.375
  Hydrophobic surface: 406.265  Hydrophilic surface: 143.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01184313
COMGENEX-ZINC06689217