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PUBCHEM-ZINC05032851

 MMsINC code: MMs03191136
Type: Ionized
Formula: C18H30N2+2
SMILES:   [NH+]12C(CCC1)C([NH+](CC2)Cc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C18H28N2/c1-14(2)17-8-6-16(7-9-17)13-20-12-11-19-10-4-5-18(19)15(20)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3/p+2/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -3.63823  SlogP: 0.9107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073367  Sterimol/B1: 2.26529  Sterimol/B2: 2.86441  Sterimol/B3: 4.71266
  Sterimol/B4: 6.73758  Sterimol/L: 16.9724 
 
 Surface and Volume Properties
  Accessible surface: 557.959  Positive charged surface: 441.798  Negative charged surface: 116.161  Volume: 315.625
  Hydrophobic surface: 468.945  Hydrophilic surface: 89.014
 
 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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Parent related molecule:


MMs03191135
PUBCHEM-ZINC05032851