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ENAMINE-ZINC05119597

 MMsINC code: MMs01589057
Type: Neutral
Formula: C21H25N3O3
SMILES:   O1CCOc2c1cc(cc2)/C(=N/NC(=O)c1ccc(N(CC)CC)cc1)/C
InChI:   InChI=1/C21H25N3O3/c1-4-24(5-2)18-9-6-16(7-10-18)21(25)23-22-15(3)17-8-11-19-20(14-17)27-13-12-26-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,25)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.67574  SlogP: 3.458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161858  Sterimol/B1: 2.10659  Sterimol/B2: 2.52404  Sterimol/B3: 4.40139
  Sterimol/B4: 6.43067  Sterimol/L: 20.5516 
 
 Surface and Volume Properties
  Accessible surface: 678.778  Positive charged surface: 449.938  Negative charged surface: 228.841  Volume: 363.875
  Hydrophobic surface: 538.191  Hydrophilic surface: 140.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.