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COMGENEX-ZINC06689217

 MMsINC code: MMs01184315
Type: Ionized
Formula: C15H18Cl2N3+
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1C[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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.236 g/mol  logS: -3.29623  SlogP: 3.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204673  Sterimol/B1: 2.92636  Sterimol/B2: 3.59378  Sterimol/B3: 5.20112
  Sterimol/B4: 8.22556  Sterimol/L: 12.7544 
 
 Surface and Volume Properties
  Accessible surface: 518.895  Positive charged surface: 303.145  Negative charged surface: 215.75  Volume: 295.125
  Hydrophobic surface: 424.642  Hydrophilic surface: 94.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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