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COMGENEX-ZINC04379237

MMsINC code: MMs01134929

Type: Ionized
Formula: C24H31N4O+
SMILES:   O=C(NCC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.68875  SlogP: 2.64728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436938  Sterimol/B1: 2.41615  Sterimol/B2: 2.7895  Sterimol/B3: 4.382
  Sterimol/B4: 9.793  Sterimol/L: 18.9161 
 
 Surface and Volume Properties
  Accessible surface: 726.863  Positive charged surface: 496.219  Negative charged surface: 230.644  Volume: 419.125
  Hydrophobic surface: 618.453  Hydrophilic surface: 108.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01134928
COMGENEX-ZINC04379237