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PUBCHEM-ZINC06565394

 MMsINC code: MMs03800281
Type: Neutral
Formula: C22H24N4
SMILES:   [nH]1ncc(CNCCc2c3c([nH]c2)cccc3)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H24N4/c1-15-7-8-17(11-16(15)2)22-19(14-25-26-22)12-23-10-9-18-13-24-21-6-4-3-5-20(18)21/h3-8,11,13-14,23-24H,9-10,12H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -5.02371  SlogP: 4.77351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832059  Sterimol/B1: 1.969  Sterimol/B2: 3.25629  Sterimol/B3: 4.66142
  Sterimol/B4: 10.3068  Sterimol/L: 15.4042 
 
 Surface and Volume Properties
  Accessible surface: 647.912  Positive charged surface: 415.973  Negative charged surface: 227.229  Volume: 358.125
  Hydrophobic surface: 522.25  Hydrophilic surface: 125.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03800282
PUBCHEM-ZINC06565394