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PUBCHEM-ZINC05160988

 MMsINC code: MMs03216483
Type: Neutral
Formula: C16H21N3O3
SMILES:   Oc1c2NCC3N(CC(C3)CCC(=O)N)C(=O)c2ccc1C
InChI:   InChI=1/C16H21N3O3/c1-9-2-4-12-14(15(9)21)18-7-11-6-10(3-5-13(17)20)8-19(11)16(12)22/h2,4,10-11,18,21H,3,5-8H2,1H3,(H2,17,20)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=142.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -1.95803  SlogP: 1.22232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585213  Sterimol/B1: 3.43096  Sterimol/B2: 3.44179  Sterimol/B3: 3.56993
  Sterimol/B4: 4.93952  Sterimol/L: 17.4902 
 
 Surface and Volume Properties
  Accessible surface: 530.935  Positive charged surface: 369.328  Negative charged surface: 161.607  Volume: 286.125
  Hydrophobic surface: 318.948  Hydrophilic surface: 211.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.