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CHEMBRIDGE-ZINC05028011

 MMsINC code: MMs00828964
Type: Neutral
Formula: C24H23N4+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C/c1cc(n(c1C)-c1ccc(cc1)C)C)/C#N)C
InChI:   InChI=1/C24H22N4/c1-15-5-8-21(9-6-15)28-17(3)12-19(18(28)4)13-20(14-25)24-26-22-10-7-16(2)11-23(22)27-24/h5-13H,1-4H3,(H,26,27)/p+1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.476 g/mol  logS: -5.98196  SlogP: 5.07056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359034  Sterimol/B1: 2.53745  Sterimol/B2: 3.17187  Sterimol/B3: 3.79554
  Sterimol/B4: 7.23462  Sterimol/L: 20.9758 
 
 Surface and Volume Properties
  Accessible surface: 681.863  Positive charged surface: 407.524  Negative charged surface: 274.339  Volume: 382.125
  Hydrophobic surface: 548.933  Hydrophilic surface: 132.93
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00828965
CHEMBRIDGE-ZINC05028011