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OAKWOOD-ZINC02599679

 MMsINC code: MMs02547525
Type: Tautomer
Formula: C19H24ClN4+3
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C19H21ClN4/c1-14-2-7-18-22-19(15-3-5-16(20)6-4-15)17(24(18)12-14)13-23-10-8-21-9-11-23/h2-7,12,21H,8-11,13H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.882 g/mol  logS: -3.62912  SlogP: 0.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178582  Sterimol/B1: 3.4831  Sterimol/B2: 4.33426  Sterimol/B3: 4.33572
  Sterimol/B4: 8.02812  Sterimol/L: 15.9807 
 
 Surface and Volume Properties
  Accessible surface: 605.409  Positive charged surface: 424.535  Negative charged surface: 180.873  Volume: 343.5
  Hydrophobic surface: 492.417  Hydrophilic surface: 112.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02547524
OAKWOOD-ZINC02599679