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SIAL-ZINC04800754

 MMsINC code: MMs03925946
Type: Neutral
Formula: C13H23N
SMILES:   N(CCC=1C2CC(CC=1)C2(C)C)(C)C
InChI:   InChI=1/C13H23N/c1-13(2)11-6-5-10(12(13)9-11)7-8-14(3)4/h5,11-12H,6-9H2,1-4H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.8994  SlogP: 2.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14807  Sterimol/B1: 2.23957  Sterimol/B2: 3.11695  Sterimol/B3: 4.88803
  Sterimol/B4: 5.19174  Sterimol/L: 12.0013 
 
 Surface and Volume Properties
  Accessible surface: 435.239  Positive charged surface: 300.46  Negative charged surface: 59.5993  Volume: 225.875
  Hydrophobic surface: 391.522  Hydrophilic surface: 43.717
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03925947
SIAL-ZINC04800754