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IBS-ZINC01467893

 MMsINC code: MMs01769838
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CC)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C23H22N4/c1-4-16-10-12-17(13-11-16)25-22-18(5-2)15(3)19(14-24)23-26-20-8-6-7-9-21(20)27(22)23/h6-13,25H,4-5H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -6.59104  SlogP: 5.01915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140891  Sterimol/B1: 2.7806  Sterimol/B2: 4.7976  Sterimol/B3: 5.454
  Sterimol/B4: 8.71816  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 624.223  Positive charged surface: 390.794  Negative charged surface: 233.429  Volume: 370.5
  Hydrophobic surface: 466.517  Hydrophilic surface: 157.706
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01769839
IBS-ZINC01467893