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ASINEX-ZINC01344107

 MMsINC code: MMs00241122
Type: Neutral
Formula: C19H22FN5O3
SMILES:   Fc1ccc(cc1)C(=O)NNC(=O)C1CCCN(C1)c1nc(cc(OC)n1)C
InChI:   InChI=1/C19H22FN5O3/c1-12-10-16(28-2)22-19(21-12)25-9-3-4-14(11-25)18(27)24-23-17(26)13-5-7-15(20)8-6-13/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -4.32072  SlogP: 1.61032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382271  Sterimol/B1: 2.71508  Sterimol/B2: 4.02255  Sterimol/B3: 4.49349
  Sterimol/B4: 7.00589  Sterimol/L: 19.5036 
 
 Surface and Volume Properties
  Accessible surface: 662.296  Positive charged surface: 430.415  Negative charged surface: 231.881  Volume: 353.125
  Hydrophobic surface: 526.993  Hydrophilic surface: 135.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.