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ENAMINE-ZINC06653632

 MMsINC code: MMs01693815
Type: Neutral
Formula: C18H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C(C)C)C)C1=O)CC
InChI:   InChI=1/C18H24FN3O3/c1-5-18(13-6-8-14(19)9-7-13)16(24)22(17(25)21-18)10-15(23)20-12(4)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)(H,21,25)/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.406 g/mol  logS: -3.85688  SlogP: 2.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755553  Sterimol/B1: 2.55483  Sterimol/B2: 2.58317  Sterimol/B3: 5.21777
  Sterimol/B4: 6.69756  Sterimol/L: 18.0192 
 
 Surface and Volume Properties
  Accessible surface: 591.595  Positive charged surface: 356.291  Negative charged surface: 235.304  Volume: 332.125
  Hydrophobic surface: 412.314  Hydrophilic surface: 179.281
 
 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.