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IBS-ZINC04089687

 MMsINC code: MMs01880152
Type: Neutral
Formula: C21H22N3+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C21H21N3/c1-2-24-12-11-16-14-7-4-6-10-19(14)23-20(16)21(24)17-13-22-18-9-5-3-8-15(17)18/h3-10,13,21-23H,2,11-12H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -4.24364  SlogP: 3.29497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131513  Sterimol/B1: 2.23383  Sterimol/B2: 4.03221  Sterimol/B3: 4.35208
  Sterimol/B4: 9.21141  Sterimol/L: 15.0749 
 
 Surface and Volume Properties
  Accessible surface: 572.558  Positive charged surface: 369.9  Negative charged surface: 196.375  Volume: 325.25
  Hydrophobic surface: 487.07  Hydrophilic surface: 85.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01880153
IBS-ZINC04089687