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OAKWOOD-ZINC02510928

 MMsINC code: MMs02543892
Type: Ionized
Formula: C18H21ClN4+2
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1CN1CC[NH2+]CC1
InChI:   InChI=1/C18H19ClN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.847 g/mol  logS: -3.63656  SlogP: 1.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191827  Sterimol/B1: 2.52809  Sterimol/B2: 3.84872  Sterimol/B3: 3.97537
  Sterimol/B4: 10.5914  Sterimol/L: 13.5896 
 
 Surface and Volume Properties
  Accessible surface: 576.504  Positive charged surface: 397.203  Negative charged surface: 179.301  Volume: 323.125
  Hydrophobic surface: 473.848  Hydrophilic surface: 102.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02543889
OAKWOOD-ZINC02510928