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COMGENEX-ZINC04380741

 MMsINC code: MMs01135410
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1C1=NOC(C1)CN(Cc1ccccc1)C(=O)NCC
InChI:   InChI=1/C20H22FN3O2/c1-2-22-20(25)24(13-15-8-4-3-5-9-15)14-16-12-19(23-26-16)17-10-6-7-11-18(17)21/h3-11,16H,2,12-14H2,1H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.24599  SlogP: 3.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763052  Sterimol/B1: 2.44867  Sterimol/B2: 3.01347  Sterimol/B3: 4.26145
  Sterimol/B4: 10.3659  Sterimol/L: 17.7973 
 
 Surface and Volume Properties
  Accessible surface: 631.792  Positive charged surface: 387.074  Negative charged surface: 244.718  Volume: 344.75
  Hydrophobic surface: 543.411  Hydrophilic surface: 88.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.