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NCID-ZINC05758932

 MMsINC code: MMs02495085
Type: Neutral
Formula: C14H29N3
SMILES:   N12CC(CC1CCCC2)C(NCCN(C)C)C
InChI:   InChI=1/C14H29N3/c1-12(15-7-9-16(2)3)13-10-14-6-4-5-8-17(14)11-13/h12-15H,4-11H2,1-3H3/t12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=44.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.407 g/mol  logS: -0.66156  SlogP: 1.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679957  Sterimol/B1: 2.29837  Sterimol/B2: 2.45617  Sterimol/B3: 4.7092
  Sterimol/B4: 4.90425  Sterimol/L: 16.5662 
 
 Surface and Volume Properties
  Accessible surface: 517.215  Positive charged surface: 465.682  Negative charged surface: 51.5332  Volume: 274.25
  Hydrophobic surface: 485.444  Hydrophilic surface: 31.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02495087
NCID-ZINC05758932


MMs02495086
NCID-ZINC05758932