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ENAMINE-ZINC03613975

 MMsINC code: MMs01524800
Type: Neutral
Formula: C18H18FN3O4
SMILES:   Fc1ccccc1OCC(=O)NNC(=O)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C18H18FN3O4/c1-12(20-18(25)13-7-3-2-4-8-13)17(24)22-21-16(23)11-26-15-10-6-5-9-14(15)19/h2-10,12H,11H2,1H3,(H,20,25)(H,21,23)(H,22,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.357 g/mol  logS: -4.45498  SlogP: 1.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128484  Sterimol/B1: 2.12516  Sterimol/B2: 2.42157  Sterimol/B3: 4.0773
  Sterimol/B4: 6.80677  Sterimol/L: 21.6814 
 
 Surface and Volume Properties
  Accessible surface: 642.809  Positive charged surface: 346.074  Negative charged surface: 296.735  Volume: 325.375
  Hydrophobic surface: 481.628  Hydrophilic surface: 161.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.