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CHEMBRIDGE-ZINC00617420

 MMsINC code: MMs00634923
Type: Neutral
Formula: C19H25N4+
SMILES:   [nH+]1c2c(n(C(C)C)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H24N4/c1-14(2)23-18-8-6-5-7-17(18)21-19(23)20-13-15-9-11-16(12-10-15)22(3)4/h5-12,14H,13H2,1-4H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -4.42213  SlogP: 4.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717633  Sterimol/B1: 2.36807  Sterimol/B2: 2.5844  Sterimol/B3: 4.92423
  Sterimol/B4: 7.34221  Sterimol/L: 18.0646 
 
 Surface and Volume Properties
  Accessible surface: 601.004  Positive charged surface: 440.723  Negative charged surface: 160.28  Volume: 332
  Hydrophobic surface: 524.405  Hydrophilic surface: 76.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00634924
CHEMBRIDGE-ZINC00617420