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CHEMDIV-ZINC00085751

 MMsINC code: MMs00831598
Type: Neutral
Formula: C21H23N5+2
SMILES:   [nH+]1c2n(c3c1cccc3)C(n1cc[nH+]c1)=C(CCC(C)C)C(C)=C2C#N
InChI:   InChI=1/C21H21N5/c1-14(2)8-9-16-15(3)17(12-22)20-24-18-6-4-5-7-19(18)26(20)21(16)25-11-10-23-13-25/h4-7,10-11,13-14H,8-9H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.45 g/mol  logS: -5.82494  SlogP: 3.35207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861216  Sterimol/B1: 3.44507  Sterimol/B2: 3.96435  Sterimol/B3: 4.2726
  Sterimol/B4: 8.96622  Sterimol/L: 15.7174 
 
 Surface and Volume Properties
  Accessible surface: 591.227  Positive charged surface: 411.327  Negative charged surface: 179.899  Volume: 354.25
  Hydrophobic surface: 377.714  Hydrophilic surface: 213.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs00831599
CHEMDIV-ZINC00085751