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NIH-ZINC03643109

 MMsINC code: MMs02525836
Type: Neutral
Formula: C19H25N4+
SMILES:   [nH+]1c2c(n(CCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H24N4/c1-4-13-23-18-8-6-5-7-17(18)21-19(23)20-14-15-9-11-16(12-10-15)22(2)3/h5-12H,4,13-14H2,1-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -4.29669  SlogP: 4.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581137  Sterimol/B1: 2.1057  Sterimol/B2: 3.58842  Sterimol/B3: 3.64731
  Sterimol/B4: 9.03054  Sterimol/L: 18.0764 
 
 Surface and Volume Properties
  Accessible surface: 616.161  Positive charged surface: 455.925  Negative charged surface: 160.236  Volume: 332.375
  Hydrophobic surface: 541.192  Hydrophilic surface: 74.969
 
 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


MMs02525837
NIH-ZINC03643109