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NCID-ZINC02022260

 MMsINC code: MMs02377664
Type: Tautomer
Formula: C18H36N2
SMILES:   N(C(C)C)(C(C)C)C1CCC(N(C(C)C)C(C)C)C=C1
InChI:   InChI=1/C18H36N2/c1-13(2)19(14(3)4)17-9-11-18(12-10-17)20(15(5)6)16(7)8/h9,11,13-18H,10,12H2,1-8H3/t17-,18+

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Potential Energy
Epot(MMFF94)=154.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.5 g/mol  logS: -3.0622  SlogP: 4.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164745  Sterimol/B1: 2.84964  Sterimol/B2: 3.3071  Sterimol/B3: 4.86463
  Sterimol/B4: 5.58322  Sterimol/L: 12.7136 
 
 Surface and Volume Properties
  Accessible surface: 531.023  Positive charged surface: 370.452  Negative charged surface: 160.57  Volume: 323.125
  Hydrophobic surface: 378.246  Hydrophilic surface: 152.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02377663
NCID-ZINC02022260