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NCID-ZINC05106137

 MMsINC code: MMs02442288
Type: Neutral
Formula: C17H23N3O2
SMILES:   OC12NNC(C1CN(C2=O)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H23N3O2/c21-16-17(22)14(11-20(16)13-9-5-2-6-10-13)15(18-19-17)12-7-3-1-4-8-12/h1,3-4,7-8,13-15,18-19,22H,2,5-6,9-11H2/t14-,15+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=142.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.40625  SlogP: 1.4107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146358  Sterimol/B1: 2.43703  Sterimol/B2: 3.34503  Sterimol/B3: 4.22133
  Sterimol/B4: 7.29704  Sterimol/L: 13.6859 
 
 Surface and Volume Properties
  Accessible surface: 518.741  Positive charged surface: 361.424  Negative charged surface: 157.317  Volume: 292.75
  Hydrophobic surface: 412.851  Hydrophilic surface: 105.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.