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CHEMDIV-ZINC01472968

 MMsINC code: MMs00866633
Type: Neutral
Formula: C22H18N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(n1c3c(nc1)cccc3)=CC(CCC)=C2C#N
InChI:   InChI=1/C22H17N5/c1-2-7-15-12-21(26-14-24-17-8-3-5-10-19(17)26)27-20-11-6-4-9-18(20)25-22(27)16(15)13-23/h3-6,8-12,14H,2,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.421 g/mol  logS: -6.61742  SlogP: 4.05997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716035  Sterimol/B1: 3.14125  Sterimol/B2: 3.83564  Sterimol/B3: 6.16072
  Sterimol/B4: 8.12524  Sterimol/L: 14.6514 
 
 Surface and Volume Properties
  Accessible surface: 603.211  Positive charged surface: 356.99  Negative charged surface: 246.221  Volume: 349.875
  Hydrophobic surface: 448.85  Hydrophilic surface: 154.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00866634
CHEMDIV-ZINC01472968