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ASINEX-ZINC00794089

 MMsINC code: MMs00166070
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1cc2c3N(C(=O)C(C(=O)Nc4ncc(cc4)C)=C2O)C(CCc3c1)C
InChI:   InChI=1/C20H18FN3O3/c1-10-3-6-15(22-9-10)23-19(26)16-18(25)14-8-13(21)7-12-5-4-11(2)24(17(12)14)20(16)27/h3,6-9,11,25H,4-5H2,1-2H3,(H,22,23,26)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.01072  SlogP: 3.11819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030168  Sterimol/B1: 3.16698  Sterimol/B2: 3.17153  Sterimol/B3: 5.24148
  Sterimol/B4: 5.99604  Sterimol/L: 17.3482 
 
 Surface and Volume Properties
  Accessible surface: 586.487  Positive charged surface: 364.842  Negative charged surface: 221.644  Volume: 325.875
  Hydrophobic surface: 458.298  Hydrophilic surface: 128.189
 
 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.