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COMGENEX-ZINC04606845

 MMsINC code: MMs01151679
Type: Neutral
Formula: C19H24FN3O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)C(C)C
InChI:   InChI=1/C19H24FN3O2/c1-12(2)17(24)11-23-7-6-16-15(10-23)19(25)22-18(21-16)9-13-4-3-5-14(20)8-13/h3-5,8,12,17,24H,6-7,9-11H2,1-2H3,(H,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=60.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.418 g/mol  logS: -3.5562  SlogP: 1.87317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602002  Sterimol/B1: 3.22815  Sterimol/B2: 4.30867  Sterimol/B3: 4.32095
  Sterimol/B4: 5.28228  Sterimol/L: 17.2113 
 
 Surface and Volume Properties
  Accessible surface: 605.038  Positive charged surface: 407.529  Negative charged surface: 197.509  Volume: 332.25
  Hydrophobic surface: 454.235  Hydrophilic surface: 150.803
 
 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


MMs01151680
COMGENEX-ZINC04606845