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ASINEX-ZINC01346990

 MMsINC code: MMs00242117
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H22FN3O2/c1-14-4-10-17(11-5-14)23-20(26)24-12-2-3-18(24)19(25)22-13-15-6-8-16(21)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.58395  SlogP: 3.71322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045745  Sterimol/B1: 2.41171  Sterimol/B2: 3.23682  Sterimol/B3: 3.47689
  Sterimol/B4: 9.43006  Sterimol/L: 18.6902 
 
 Surface and Volume Properties
  Accessible surface: 652.499  Positive charged surface: 401.367  Negative charged surface: 251.132  Volume: 342.25
  Hydrophobic surface: 586.425  Hydrophilic surface: 66.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.