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ENAMINE-ZINC03504244

 MMsINC code: MMs01478652
Type: Neutral
Formula: C20H25FN2O
SMILES:   Fc1ccc(cc1)CN(CC(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C20H25FN2O/c1-16(8-9-17-6-4-3-5-7-17)22-20(24)15-23(2)14-18-10-12-19(21)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.431 g/mol  logS: -4.08223  SlogP: 3.66137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528767  Sterimol/B1: 2.08284  Sterimol/B2: 3.58744  Sterimol/B3: 3.66539
  Sterimol/B4: 7.01443  Sterimol/L: 20.2247 
 
 Surface and Volume Properties
  Accessible surface: 635.568  Positive charged surface: 407.781  Negative charged surface: 227.787  Volume: 341
  Hydrophobic surface: 578.033  Hydrophilic surface: 57.535
 
 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


MMs01478653
ENAMINE-ZINC03504244