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ENAMINE-ZINC02638773

 MMsINC code: MMs01267506
Type: Neutral
Formula: C20H18F2N4O
SMILES:   Fc1cc(cc(F)c1)C(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C20H18F2N4O/c21-15-10-14(11-16(22)12-15)20(27)23-17-7-5-13(6-8-17)19-25-24-18-4-2-1-3-9-26(18)19/h5-8,10-12H,1-4,9H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.387 g/mol  logS: -5.744  SlogP: 4.46837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150828  Sterimol/B1: 2.63523  Sterimol/B2: 2.64594  Sterimol/B3: 3.5948
  Sterimol/B4: 6.17613  Sterimol/L: 19.3322 
 
 Surface and Volume Properties
  Accessible surface: 596.988  Positive charged surface: 329.516  Negative charged surface: 267.472  Volume: 327.625
  Hydrophobic surface: 516.988  Hydrophilic surface: 80
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.