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ENAMINE-ZINC03420145

 MMsINC code: MMs01431423
Type: Neutral
Formula: C20H23N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)N1CCC(CC1)C)=O)CCC2
InChI:   InChI=1/C20H23N3O4/c1-13-6-9-22(10-7-13)18(24)12-27-20(26)14-4-5-15-16(11-14)21-17-3-2-8-23(17)19(15)25/h4-5,11,13H,2-3,6-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=59.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.03567  SlogP: 2.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178929  Sterimol/B1: 2.48463  Sterimol/B2: 3.28761  Sterimol/B3: 4.45698
  Sterimol/B4: 4.93267  Sterimol/L: 21.528 
 
 Surface and Volume Properties
  Accessible surface: 647.084  Positive charged surface: 458.139  Negative charged surface: 188.946  Volume: 348.5
  Hydrophobic surface: 490.801  Hydrophilic surface: 156.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.