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ENAMINE-ZINC06551027

 MMsINC code: MMs01671455
Type: Neutral
Formula: C20H19N4+
SMILES:   [nH+]1c2c([nH]c1-c1ccc(nc1)Nc1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C20H18N4/c1-13-7-9-16(11-14(13)2)22-19-10-8-15(12-21-19)20-23-17-5-3-4-6-18(17)24-20/h3-12H,1-2H3,(H,21,22)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.4 g/mol  logS: -6.08713  SlogP: 4.40444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00687666  Sterimol/B1: 2.54125  Sterimol/B2: 2.59561  Sterimol/B3: 2.70792
  Sterimol/B4: 6.43977  Sterimol/L: 19.5803 
 
 Surface and Volume Properties
  Accessible surface: 600.145  Positive charged surface: 386.625  Negative charged surface: 213.519  Volume: 320.625
  Hydrophobic surface: 504.912  Hydrophilic surface: 95.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01671456
ENAMINE-ZINC06551027