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ENAMINE-ZINC00055993

 MMsINC code: MMs01222653
Type: Tautomer
Formula: C19H26N4
SMILES:   n1(cccc1\C=N\N1CCN(CC1)Cc1ccc(cc1C)C)C
InChI:   InChI=1/C19H26N4/c1-16-6-7-18(17(2)13-16)15-22-9-11-23(12-10-22)20-14-19-5-4-8-21(19)3/h4-8,13-14H,9-12,15H2,1-3H3/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -2.51125  SlogP: 3.41924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433516  Sterimol/B1: 2.50906  Sterimol/B2: 3.32197  Sterimol/B3: 4.75054
  Sterimol/B4: 5.48561  Sterimol/L: 19.2898 
 
 Surface and Volume Properties
  Accessible surface: 613.398  Positive charged surface: 444.312  Negative charged surface: 169.085  Volume: 335.375
  Hydrophobic surface: 558.766  Hydrophilic surface: 54.632
 
 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:


MMs01222652
ENAMINE-ZINC00055993