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NCID-ZINC04430708

 MMsINC code: MMs02388376
Type: Neutral
Formula: C18H31N
SMILES:   N(=C/1\CC(CC(=C\1)C)(C)C)/C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C18H31N/c1-13-7-15(11-17(3,4)9-13)19-16-8-14(2)10-18(5,6)12-16/h7,14,16H,8-12H2,1-6H3/b19-15+/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.453 g/mol  logS: -5.32802  SlogP: 5.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190088  Sterimol/B1: 2.16221  Sterimol/B2: 3.26324  Sterimol/B3: 5.71275
  Sterimol/B4: 5.7488  Sterimol/L: 12.532 
 
 Surface and Volume Properties
  Accessible surface: 525.426  Positive charged surface: 388.271  Negative charged surface: 137.155  Volume: 303.875
  Hydrophobic surface: 439.331  Hydrophilic surface: 86.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.