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PUBCHEM-ZINC05613684

 MMsINC code: MMs03324628
Type: Neutral
Formula: C24H31N3O4
SMILES:   OC=1N(C2CCCCC2)C(=O)N(C(=O)C=1\C=N\c1cc(ccc1O)C)C1CCCCC1
InChI:   InChI=1/C24H31N3O4/c1-16-12-13-21(28)20(14-16)25-15-19-22(29)26(17-8-4-2-5-9-17)24(31)27(23(19)30)18-10-6-3-7-11-18/h12-15,17-18,28-29H,2-11H2,1H3/b25-15+

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Potential Energy
Epot(MMFF94)=64.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.17938  SlogP: 5.10212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999989  Sterimol/B1: 2.76115  Sterimol/B2: 3.34115  Sterimol/B3: 4.92932
  Sterimol/B4: 11.4993  Sterimol/L: 15.8346 
 
 Surface and Volume Properties
  Accessible surface: 719.885  Positive charged surface: 526.527  Negative charged surface: 193.358  Volume: 412.375
  Hydrophobic surface: 605.684  Hydrophilic surface: 114.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.