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CHEMBRIDGE-ZINC05028040

 MMsINC code: MMs00829003
Type: Neutral
Formula: C23H25N4+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C/c1ccc(N2CCCCC2)cc1C)/C#N)C
InChI:   InChI=1/C23H24N4/c1-16-6-9-21-22(12-16)26-23(25-21)19(15-24)14-18-7-8-20(13-17(18)2)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26)/p+1/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -5.87565  SlogP: 4.65332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104889  Sterimol/B1: 2.05677  Sterimol/B2: 4.04025  Sterimol/B3: 4.37038
  Sterimol/B4: 10.9976  Sterimol/L: 16.3657 
 
 Surface and Volume Properties
  Accessible surface: 655.823  Positive charged surface: 451.452  Negative charged surface: 204.371  Volume: 372.5
  Hydrophobic surface: 533.804  Hydrophilic surface: 122.019
 
 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


MMs00829004
CHEMBRIDGE-ZINC05028040