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OAKWOOD-ZINC02599637

 MMsINC code: MMs02547415
Type: Tautomer
Formula: C19H24ClN4+3
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C19H21ClN4/c1-14-6-9-24-17(13-23-10-7-21-8-11-23)19(22-18(24)12-14)15-2-4-16(20)5-3-15/h2-6,9,12,21H,7-8,10-11,13H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.882 g/mol  logS: -3.94257  SlogP: 0.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145904  Sterimol/B1: 3.29515  Sterimol/B2: 4.34472  Sterimol/B3: 5.12475
  Sterimol/B4: 7.68083  Sterimol/L: 14.4423 
 
 Surface and Volume Properties
  Accessible surface: 603.629  Positive charged surface: 430.665  Negative charged surface: 172.963  Volume: 343.625
  Hydrophobic surface: 480.648  Hydrophilic surface: 122.981
 
 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:


MMs02547414
OAKWOOD-ZINC02599637