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COMGENEX-ZINC04382438

 MMsINC code: MMs01135863
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)Cc1ccccc1)Cc1cc(ccc1)C
InChI:   InChI=1/C24H27N3O2/c1-17-6-5-9-19(12-17)14-23-25-22-10-11-27(16-21(22)24(29)26-23)15-20(28)13-18-7-3-2-4-8-18/h2-9,12,20,28H,10-11,13-16H2,1H3,(H,25,26,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.83376  SlogP: 2.62916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626077  Sterimol/B1: 2.50223  Sterimol/B2: 3.07849  Sterimol/B3: 5.83455
  Sterimol/B4: 6.25761  Sterimol/L: 20.2246 
 
 Surface and Volume Properties
  Accessible surface: 701.06  Positive charged surface: 470.466  Negative charged surface: 230.594  Volume: 394
  Hydrophobic surface: 588.808  Hydrophilic surface: 112.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01135864
COMGENEX-ZINC04382438