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ENAMINE-ZINC06881530

 MMsINC code: MMs01709902
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(NCc1ccccc1CN(C)C)c1nccc(N2CCCC2)c1
InChI:   InChI=1/C20H26N4O/c1-23(2)15-17-8-4-3-7-16(17)14-22-20(25)19-13-18(9-10-21-19)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -2.54493  SlogP: 3.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074744  Sterimol/B1: 3.50733  Sterimol/B2: 3.72509  Sterimol/B3: 4.5425
  Sterimol/B4: 7.34241  Sterimol/L: 17.3071 
 
 Surface and Volume Properties
  Accessible surface: 630.896  Positive charged surface: 484.392  Negative charged surface: 146.504  Volume: 349
  Hydrophobic surface: 550.692  Hydrophilic surface: 80.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01709903
ENAMINE-ZINC06881530