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AURORAFEINCHEMIE-ZINC02138214

 MMsINC code: MMs00451350
Type: Neutral
Formula: C21H22N2O
SMILES:   OC1CC(=C2N(C1)c1c(cccc1)C2(C)C)\C=N\c1ccccc1
InChI:   InChI=1/C21H22N2O/c1-21(2)18-10-6-7-11-19(18)23-14-17(24)12-15(20(21)23)13-22-16-8-4-3-5-9-16/h3-11,13,17,24H,12,14H2,1-2H3/b22-13+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=101.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -4.26006  SlogP: 4.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776487  Sterimol/B1: 2.43328  Sterimol/B2: 3.08734  Sterimol/B3: 4.90577
  Sterimol/B4: 7.34233  Sterimol/L: 16.5874 
 
 Surface and Volume Properties
  Accessible surface: 572.436  Positive charged surface: 361.84  Negative charged surface: 210.596  Volume: 325
  Hydrophobic surface: 483.563  Hydrophilic surface: 88.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.