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CHEMBRIDGE-ZINC02464074

 MMsINC code: MMs00709547
Type: Tautomer
Formula: C19H38N3+3
SMILES:   [NH+](Cc1cc(ccc1C)C)(CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C19H35N3/c1-17-9-10-18(2)19(15-17)16-22(13-7-11-20(3)4)14-8-12-21(5)6/h9-10,15H,7-8,11-14,16H2,1-6H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.534 g/mol  logS: -2.33032  SlogP: -0.97606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09117  Sterimol/B1: 3.13561  Sterimol/B2: 3.61936  Sterimol/B3: 6.21211
  Sterimol/B4: 7.76641  Sterimol/L: 16.9173 
 
 Surface and Volume Properties
  Accessible surface: 654.033  Positive charged surface: 566.943  Negative charged surface: 87.0897  Volume: 372
  Hydrophobic surface: 525.515  Hydrophilic surface: 128.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00709546
CHEMBRIDGE-ZINC02464074