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PUBCHEM-ZINC06403745

 MMsINC code: MMs03708356
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(CCCC1CCN(C=C1)c1nnc(cc1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H27N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-12,14,18H,3-5,13,15-16H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.00848  SlogP: 4.16092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377242  Sterimol/B1: 2.26897  Sterimol/B2: 3.87982  Sterimol/B3: 4.48771
  Sterimol/B4: 7.19397  Sterimol/L: 24.3097 
 
 Surface and Volume Properties
  Accessible surface: 723.698  Positive charged surface: 475.256  Negative charged surface: 248.442  Volume: 384.75
  Hydrophobic surface: 599.967  Hydrophilic surface: 123.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.