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NCID-ZINC05208739

 MMsINC code: MMs02449199
Type: Tautomer
Formula: C20H36N2
SMILES:   N1(CCCC2C3C(CCC12C)C1(C(N(CCC1)C)CC3)C)C
InChI:   InChI=1/C20H36N2/c1-19-11-6-13-21(3)18(19)9-8-15-16(19)10-12-20(2)17(15)7-5-14-22(20)4/h15-18H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=109.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -2.43014  SlogP: 4.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12151  Sterimol/B1: 1.97835  Sterimol/B2: 3.57679  Sterimol/B3: 5.04943
  Sterimol/B4: 5.34343  Sterimol/L: 14.2145 
 
 Surface and Volume Properties
  Accessible surface: 520.781  Positive charged surface: 448.205  Negative charged surface: 72.576  Volume: 334
  Hydrophobic surface: 489.015  Hydrophilic surface: 31.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs02449198
NCID-ZINC05208739