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ENAMINE-ZINC03566881

 MMsINC code: MMs01511921
Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C(NC(=O)NCc1ccccc1)CNC(C)c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-14(16-10-6-3-7-11-16)19-13-17(22)21-18(23)20-12-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H2,20,21,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.62159  SlogP: 2.7251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436973  Sterimol/B1: 2.10236  Sterimol/B2: 2.75451  Sterimol/B3: 4.38308
  Sterimol/B4: 5.84523  Sterimol/L: 20.2374 
 
 Surface and Volume Properties
  Accessible surface: 620.727  Positive charged surface: 376.208  Negative charged surface: 244.519  Volume: 314.875
  Hydrophobic surface: 480.707  Hydrophilic surface: 140.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01511922
ENAMINE-ZINC03566881