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PUBCHEM-ZINC02032841

 MMsINC code: MMs02859605
Type: Ionized
Formula: C20H31N2+
SMILES:   [NH+](CCC1(CCCc2c1n(c1c2cccc1)CC)CC)(C)C
InChI:   InChI=1/C20H30N2/c1-5-20(14-15-21(3)4)13-9-11-17-16-10-7-8-12-18(16)22(6-2)19(17)20/h7-8,10,12H,5-6,9,11,13-15H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -3.65163  SlogP: 3.44627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464589  Sterimol/B1: 2.22902  Sterimol/B2: 4.20639  Sterimol/B3: 6.04451
  Sterimol/B4: 8.05736  Sterimol/L: 13.0212 
 
 Surface and Volume Properties
  Accessible surface: 563.424  Positive charged surface: 437.11  Negative charged surface: 120.73  Volume: 340.75
  Hydrophobic surface: 470.468  Hydrophilic surface: 92.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02859604
PUBCHEM-ZINC02032841