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AURORAFEINCHEMIE-ZINC04041233

 MMsINC code: MMs00464022
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(=O)C1CC1c1ccccc1)CCn1nc(c2C3C(Cc12)C3(C)C)C
InChI:   InChI=1/C22H26N2O2/c1-13-19-18(12-17-20(19)22(17,2)3)24(23-13)9-10-26-21(25)16-11-15(16)14-7-5-4-6-8-14/h4-8,15-17,20H,9-12H2,1-3H3/t15-,16-,17-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=130.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.26472  SlogP: 4.10049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11696  Sterimol/B1: 2.33524  Sterimol/B2: 4.64934  Sterimol/B3: 5.3797
  Sterimol/B4: 7.07569  Sterimol/L: 16.7454 
 
 Surface and Volume Properties
  Accessible surface: 662.161  Positive charged surface: 451.274  Negative charged surface: 210.887  Volume: 361.5
  Hydrophobic surface: 606.44  Hydrophilic surface: 55.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.