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CHEMBRIDGE-ZINC04809650

 MMsINC code: MMs00788202
Type: Neutral
Formula: C23H25N4+
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1/C(=C/c1ccc(N2CCCC2)cc1C)/C#N)C
InChI:   InChI=1/C23H24N4/c1-15-11-21-22(12-16(15)2)26-23(25-21)19(14-24)13-18-6-7-20(10-17(18)3)27-8-4-5-9-27/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,26)/p+1/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -6.1478  SlogP: 4.57164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419809  Sterimol/B1: 2.16926  Sterimol/B2: 2.23744  Sterimol/B3: 5.27571
  Sterimol/B4: 6.44041  Sterimol/L: 20.4984 
 
 Surface and Volume Properties
  Accessible surface: 670.727  Positive charged surface: 456.104  Negative charged surface: 214.623  Volume: 373.375
  Hydrophobic surface: 540.851  Hydrophilic surface: 129.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00788203
CHEMBRIDGE-ZINC04809650