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COMGENEX-ZINC04379237

 MMsINC code: MMs01134928
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NCCN(C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C24H30N4O/c1-16-7-10-22(19(4)13-16)28-23(24(29)25-11-12-27(5)6)15-21(26-28)20-9-8-17(2)18(3)14-20/h7-10,13-15H,11-12H2,1-6H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.71314  SlogP: 4.06438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394634  Sterimol/B1: 2.39904  Sterimol/B2: 3.26848  Sterimol/B3: 4.753
  Sterimol/B4: 8.84756  Sterimol/L: 19.5583 
 
 Surface and Volume Properties
  Accessible surface: 697.119  Positive charged surface: 475.657  Negative charged surface: 221.462  Volume: 408.125
  Hydrophobic surface: 644.762  Hydrophilic surface: 52.357
 
 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


MMs01134929
COMGENEX-ZINC04379237