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CHEMDIV-ZINC06738600

 MMsINC code: MMs01006901
Type: Neutral
Formula: C18H21N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N(CCC)CCC)cccc2
InChI:   InChI=1/C18H21N3O3/c1-3-9-20(10-4-2)16(22)12-21-17-13-7-5-6-8-15(13)24-18(23)14(17)11-19-21/h5-8,11H,3-4,9-10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -4.11495  SlogP: 2.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194357  Sterimol/B1: 2.46105  Sterimol/B2: 2.46572  Sterimol/B3: 5.73575
  Sterimol/B4: 8.57921  Sterimol/L: 13.9605 
 
 Surface and Volume Properties
  Accessible surface: 573.309  Positive charged surface: 370.515  Negative charged surface: 202.794  Volume: 319.25
  Hydrophobic surface: 421.52  Hydrophilic surface: 151.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.