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COMGENEX-ZINC06687831

 MMsINC code: MMs01182343
Type: Ionized
Formula: C16H21ClN3O+
SMILES:   Clc1cc(ccc1)Cn1ccnc1C[NH2+]CC1OCCC1
InChI:   InChI=1/C16H20ClN3O/c17-14-4-1-3-13(9-14)12-20-7-6-19-16(20)11-18-10-15-5-2-8-21-15/h1,3-4,6-7,9,15,18H,2,5,8,10-12H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.817 g/mol  logS: -2.62825  SlogP: 2.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120554  Sterimol/B1: 2.49919  Sterimol/B2: 4.46581  Sterimol/B3: 5.08879
  Sterimol/B4: 7.68577  Sterimol/L: 13.8701 
 
 Surface and Volume Properties
  Accessible surface: 571.021  Positive charged surface: 398.677  Negative charged surface: 172.345  Volume: 302.125
  Hydrophobic surface: 507.96  Hydrophilic surface: 63.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01182342
COMGENEX-ZINC06687831