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IBS-ZINC02366180

 MMsINC code: MMs01844706
Type: Neutral
Formula: C25H26N2O3
SMILES:   O1C=C(C(=O)c2cc(CCCCCC)c(OC)cc12)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C25H26N2O3/c1-3-4-5-7-10-18-13-21-24(14-23(18)29-2)30-17-22(25(21)28)19-15-26-27(16-19)20-11-8-6-9-12-20/h6,8-9,11-17H,3-5,7,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -7.20014  SlogP: 5.61987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480175  Sterimol/B1: 2.29909  Sterimol/B2: 3.31051  Sterimol/B3: 5.69832
  Sterimol/B4: 9.4636  Sterimol/L: 22.524 
 
 Surface and Volume Properties
  Accessible surface: 734.732  Positive charged surface: 482.001  Negative charged surface: 252.731  Volume: 402.25
  Hydrophobic surface: 649.991  Hydrophilic surface: 84.741
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.