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PUBCHEM-ZINC06160632

 MMsINC code: MMs03571897
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccccc1C(CC(=O)N1CC(OC(C1)C)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H24FN3O2/c1-15-13-25(14-16(2)28-15)22(27)11-18(17-7-3-4-8-19(17)23)20-12-24-21-9-5-6-10-26(20)21/h3-10,12,15-16,18H,11,13-14H2,1-2H3/t15-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=87.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -3.63551  SlogP: 3.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139058  Sterimol/B1: 2.83954  Sterimol/B2: 5.07338  Sterimol/B3: 6.03179
  Sterimol/B4: 6.18429  Sterimol/L: 17.0346 
 
 Surface and Volume Properties
  Accessible surface: 642.957  Positive charged surface: 411.299  Negative charged surface: 231.658  Volume: 370.875
  Hydrophobic surface: 555.319  Hydrophilic surface: 87.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.