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IBS-ZINC02406684

 MMsINC code: MMs01853818
Type: Tautomer
Formula: C18H29N3+2
SMILES:   [NH2+](CCC[NH+](C)C)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H27N3/c1-13-8-9-16-15(12-13)14-6-4-7-17(18(14)20-16)19-10-5-11-21(2)3/h8-9,12,17,19-20H,4-7,10-11H2,1-3H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -2.68041  SlogP: 1.04719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482862  Sterimol/B1: 2.79255  Sterimol/B2: 3.45903  Sterimol/B3: 4.24136
  Sterimol/B4: 6.77257  Sterimol/L: 18.6251 
 
 Surface and Volume Properties
  Accessible surface: 595.529  Positive charged surface: 488.547  Negative charged surface: 101.61  Volume: 321
  Hydrophobic surface: 495.405  Hydrophilic surface: 100.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01853817
IBS-ZINC02406684