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NCID-ZINC02022262

 MMsINC code: MMs02377667
Type: Neutral
Formula: C18H38N2+2
SMILES:   [NH+](C(C)C)(C(C)C)C1CCC([NH+](C(C)C)C(C)C)C=C1
InChI:   InChI=1/C18H36N2/c1-13(2)19(14(3)4)17-9-11-18(12-10-17)20(15(5)6)16(7)8/h9,11,13-18H,10,12H2,1-8H3/p+2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.516 g/mol  logS: -3.01342  SlogP: 1.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118853  Sterimol/B1: 3.55885  Sterimol/B2: 3.83518  Sterimol/B3: 4.11527
  Sterimol/B4: 5.57555  Sterimol/L: 14.8097 
 
 Surface and Volume Properties
  Accessible surface: 568.838  Positive charged surface: 425.102  Negative charged surface: 143.735  Volume: 346.5
  Hydrophobic surface: 425.816  Hydrophilic surface: 143.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02377668
NCID-ZINC02022262