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ENAMINE-ZINC03243089

 MMsINC code: MMs01326024
Type: Tautomer
Formula: C22H26N4
SMILES:   n1nc(N2CCCN(CC2)C)c2c(cccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H26N4/c1-16-9-10-18(15-17(16)2)21-19-7-4-5-8-20(19)22(24-23-21)26-12-6-11-25(3)13-14-26/h4-5,7-10,15H,6,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -5.82763  SlogP: 4.05554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348081  Sterimol/B1: 2.82899  Sterimol/B2: 3.63761  Sterimol/B3: 3.92
  Sterimol/B4: 6.38071  Sterimol/L: 18.3291 
 
 Surface and Volume Properties
  Accessible surface: 610.201  Positive charged surface: 420.681  Negative charged surface: 177.032  Volume: 355
  Hydrophobic surface: 559.109  Hydrophilic surface: 51.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01326023
ENAMINE-ZINC03243089