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COMGENEX-ZINC06687750

 MMsINC code: MMs01182184
Type: Ionized
Formula: C16H20Cl2N3O+
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1C[NH2+]CC1OCCC1
InChI:   InChI=1/C16H19Cl2N3O/c17-14-4-3-12(8-15(14)18)11-21-6-5-20-16(21)10-19-9-13-2-1-7-22-13/h3-6,8,13,19H,1-2,7,9-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.262 g/mol  logS: -3.36254  SlogP: 3.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106859  Sterimol/B1: 3.05022  Sterimol/B2: 4.24287  Sterimol/B3: 5.91563
  Sterimol/B4: 6.43936  Sterimol/L: 13.9452 
 
 Surface and Volume Properties
  Accessible surface: 585.266  Positive charged surface: 371.44  Negative charged surface: 213.827  Volume: 315.25
  Hydrophobic surface: 522.3  Hydrophilic surface: 62.966
 
 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:


MMs01182183
COMGENEX-ZINC06687750