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ENAMINE-ZINC06587322

 MMsINC code: MMs01679016
Type: Neutral
Formula: C19H25FN4O2
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)CNC(=O)CC(n1ccnc1)C
InChI:   InChI=1/C19H25FN4O2/c1-15(24-7-6-21-14-24)12-19(25)22-13-18(23-8-10-26-11-9-23)16-2-4-17(20)5-3-16/h2-7,14-15,18H,8-13H2,1H3,(H,22,25)/t15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=97.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.433 g/mol  logS: -2.51706  SlogP: 2.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972853  Sterimol/B1: 2.36988  Sterimol/B2: 3.45907  Sterimol/B3: 5.66574
  Sterimol/B4: 6.19709  Sterimol/L: 18.0241 
 
 Surface and Volume Properties
  Accessible surface: 628.72  Positive charged surface: 449.901  Negative charged surface: 178.819  Volume: 346.625
  Hydrophobic surface: 526.107  Hydrophilic surface: 102.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01679017
ENAMINE-ZINC06587322