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CHEMSTAR-ZINC01601742

 MMsINC code: MMs01078915
Type: Tautomer
Formula: C20H26N4
SMILES:   N(=C/c1ccc(N(C)C)cc1)/CC\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N4/c1-23(2)19-9-5-17(6-10-19)15-21-13-14-22-16-18-7-11-20(12-8-18)24(3)4/h5-12,15-16H,13-14H2,1-4H3/b21-15-,22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -3.2358  SlogP: 3.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549643  Sterimol/B1: 2.43644  Sterimol/B2: 2.76266  Sterimol/B3: 4.27301
  Sterimol/B4: 8.67587  Sterimol/L: 18.3793 
 
 Surface and Volume Properties
  Accessible surface: 664.72  Positive charged surface: 528.966  Negative charged surface: 135.754  Volume: 349.125
  Hydrophobic surface: 611.984  Hydrophilic surface: 52.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs01078914
CHEMSTAR-ZINC01601742