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NCID-ZINC01755610

 MMsINC code: MMs02364442
Type: Neutral
Formula: C14H26N2
SMILES:   N(CCN1CC2C(CC=CC2)C1)(CC)CC
InChI:   InChI=1/C14H26N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -0.76074  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108529  Sterimol/B1: 2.04207  Sterimol/B2: 3.70815  Sterimol/B3: 4.01875
  Sterimol/B4: 6.57291  Sterimol/L: 14.3607 
 
 Surface and Volume Properties
  Accessible surface: 495.372  Positive charged surface: 399.41  Negative charged surface: 95.9619  Volume: 256.5
  Hydrophobic surface: 414.501  Hydrophilic surface: 80.871
 
 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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Ions/Tautomers related molecules


MMs02364443
NCID-ZINC01755610