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ENAMINE-ZINC02601755

 MMsINC code: MMs01252249
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCCCC)cccc2)CCC
InChI:   InChI=1/C18H27N3O/c1-4-6-9-13-21-16-12-8-7-11-15(16)20-18(21)14(3)19-17(22)10-5-2/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,19,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -4.28752  SlogP: 4.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783062  Sterimol/B1: 2.16134  Sterimol/B2: 3.10917  Sterimol/B3: 4.44235
  Sterimol/B4: 11.6231  Sterimol/L: 15.9244 
 
 Surface and Volume Properties
  Accessible surface: 618.128  Positive charged surface: 428.864  Negative charged surface: 189.264  Volume: 328.5
  Hydrophobic surface: 496.539  Hydrophilic surface: 121.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.