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ENAMINE-ZINC03362992

 MMsINC code: MMs01396920
Type: Neutral
Formula: C16H27N3O2
SMILES:   O=C1N(CN2CC(CCC2)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C16H27N3O2/c1-12-5-7-16(8-6-12)14(20)19(15(21)17-16)11-18-9-3-4-13(2)10-18/h12-13H,3-11H2,1-2H3,(H,17,21)/t12-,13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=5.66521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -2.58016  SlogP: 2.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881157  Sterimol/B1: 3.11842  Sterimol/B2: 3.41937  Sterimol/B3: 4.5605
  Sterimol/B4: 4.82635  Sterimol/L: 16.2916 
 
 Surface and Volume Properties
  Accessible surface: 537.742  Positive charged surface: 405.007  Negative charged surface: 132.735  Volume: 297.375
  Hydrophobic surface: 413.301  Hydrophilic surface: 124.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.