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NCID-ZINC01698294

 MMsINC code: MMs02328647
Type: Tautomer
Formula: C19H36N2
SMILES:   N(CCCN1CCC2(CC3C(CC2)CCCC3)CC1)(C)C
InChI:   InChI=1/C19H36N2/c1-20(2)12-5-13-21-14-10-19(11-15-21)9-8-17-6-3-4-7-18(17)16-19/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=57.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.511 g/mol  logS: -4.77514  SlogP: 4.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083714  Sterimol/B1: 2.52227  Sterimol/B2: 2.77839  Sterimol/B3: 5.68026
  Sterimol/B4: 5.72344  Sterimol/L: 17.2165 
 
 Surface and Volume Properties
  Accessible surface: 576.333  Positive charged surface: 516.327  Negative charged surface: 60.0059  Volume: 332.375
  Hydrophobic surface: 572.126  Hydrophilic surface: 4.207
 
 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:


MMs02328646
NCID-ZINC01698294