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ASINEX-ZINC00787996

 MMsINC code: MMs00164291
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(ccc1C)C)=C1C(CCC1)=C2C#N
InChI:   InChI=1/C23H20N4/c1-14-10-11-15(2)20(12-14)26-22-17-7-5-6-16(17)18(13-24)23-25-19-8-3-4-9-21(19)27(22)23/h3-4,8-12,26H,5-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -6.13425  SlogP: 4.82762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277043  Sterimol/B1: 2.09443  Sterimol/B2: 4.86076  Sterimol/B3: 6.81986
  Sterimol/B4: 7.46494  Sterimol/L: 13.2788 
 
 Surface and Volume Properties
  Accessible surface: 607.719  Positive charged surface: 380.808  Negative charged surface: 226.911  Volume: 358.375
  Hydrophobic surface: 494.741  Hydrophilic surface: 112.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00164292
ASINEX-ZINC00787996