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ENAMINE-ZINC02268293

 MMsINC code: MMs01249066
Type: Neutral
Formula: C20H21N4+
SMILES:   [nH+]1c2c(n(CCCC)c1\N=C\c1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C20H20N4/c1-2-3-12-24-19-11-7-6-10-18(19)23-20(24)22-14-15-13-21-17-9-5-4-8-16(15)17/h4-11,13-14,21H,2-3,12H2,1H3/p+1/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.53478  SlogP: 4.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327872  Sterimol/B1: 2.15051  Sterimol/B2: 2.43758  Sterimol/B3: 4.02703
  Sterimol/B4: 10.0522  Sterimol/L: 16.1838 
 
 Surface and Volume Properties
  Accessible surface: 587.862  Positive charged surface: 373.089  Negative charged surface: 209.083  Volume: 330.375
  Hydrophobic surface: 453.024  Hydrophilic surface: 134.838
 
 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


MMs01249067
ENAMINE-ZINC02268293