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ANALYTICONDISCOVERY-ZINC05433735

 MMsINC code: MMs00037556
Type: Neutral
Formula: C18H25FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NCCO
InChI:   InChI=1/C18H25FN2O3/c1-2-13-12-21(18(24)14-3-5-16(19)6-4-14)9-7-15(13)11-17(23)20-8-10-22/h3-6,13,15,22H,2,7-12H2,1H3,(H,20,23)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.407 g/mol  logS: -2.91765  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933089  Sterimol/B1: 2.28631  Sterimol/B2: 3.02279  Sterimol/B3: 5.00891
  Sterimol/B4: 8.93792  Sterimol/L: 16.5932 
 
 Surface and Volume Properties
  Accessible surface: 591.839  Positive charged surface: 407.969  Negative charged surface: 183.87  Volume: 325.5
  Hydrophobic surface: 457.731  Hydrophilic surface: 134.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.