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ENAMINE-ZINC05071841

 MMsINC code: MMs01583091
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1cc(n(c1C)-c1ccc(cc1)C)C)/C#N)cccc2
InChI:   InChI=1/C23H20N4/c1-15-8-10-20(11-9-15)27-16(2)12-18(17(27)3)13-19(14-24)23-25-21-6-4-5-7-22(21)26-23/h4-13H,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)=69.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -5.50804  SlogP: 4.76214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303491  Sterimol/B1: 2.57848  Sterimol/B2: 2.70496  Sterimol/B3: 3.82295
  Sterimol/B4: 6.84067  Sterimol/L: 20.4697 
 
 Surface and Volume Properties
  Accessible surface: 657.906  Positive charged surface: 387.754  Negative charged surface: 270.152  Volume: 364.5
  Hydrophobic surface: 525.433  Hydrophilic surface: 132.473
 
 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


MMs01583092
ENAMINE-ZINC05071841