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ENAMINE-ZINC02661658

 MMsINC code: MMs01282591
Type: Neutral
Formula: C21H25N3O4
SMILES:   o1nc(NC(=O)COC(=O)c2ccccc2NCCC=2CCCCC=2)cc1C
InChI:   InChI=1/C21H25N3O4/c1-15-13-19(24-28-15)23-20(25)14-27-21(26)17-9-5-6-10-18(17)22-12-11-16-7-3-2-4-8-16/h5-7,9-10,13,22H,2-4,8,11-12,14H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=88.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.79785  SlogP: 4.08092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206003  Sterimol/B1: 3.26051  Sterimol/B2: 3.68403  Sterimol/B3: 4.61171
  Sterimol/B4: 6.45604  Sterimol/L: 22.7866 
 
 Surface and Volume Properties
  Accessible surface: 700.8  Positive charged surface: 452.009  Negative charged surface: 248.791  Volume: 369.5
  Hydrophobic surface: 561.935  Hydrophilic surface: 138.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.