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CHEMBRIDGE-ZINC04989355

 MMsINC code: MMs00821515
Type: Neutral
Formula: C20H31N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C20H30N2/c1-20(2,3)16-8-10-17(11-9-16)21-13-12-15-14-22-19-7-5-4-6-18(15)19/h4-7,14,16-17,21-22H,8-13H2,1-3H3/p+1/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -4.98438  SlogP: 3.87867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717937  Sterimol/B1: 2.93926  Sterimol/B2: 3.20332  Sterimol/B3: 4.86491
  Sterimol/B4: 6.043  Sterimol/L: 18.136 
 
 Surface and Volume Properties
  Accessible surface: 600.178  Positive charged surface: 435.161  Negative charged surface: 160.177  Volume: 339
  Hydrophobic surface: 487.363  Hydrophilic surface: 112.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00821516
CHEMBRIDGE-ZINC04989355