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PUBCHEM-ZINC02548479

 MMsINC code: MMs02899270
Type: Neutral
Formula: C22H28N4
SMILES:   n1c(nc2c(cccc2)c1Nc1ccc(cc1)CCCC)CCN(C)C
InChI:   InChI=1/C22H28N4/c1-4-5-8-17-11-13-18(14-12-17)23-22-19-9-6-7-10-20(19)24-21(25-22)15-16-26(2)3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -5.85032  SlogP: 4.82004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583769  Sterimol/B1: 2.51408  Sterimol/B2: 4.82478  Sterimol/B3: 6.85604
  Sterimol/B4: 7.42115  Sterimol/L: 17.6932 
 
 Surface and Volume Properties
  Accessible surface: 679.753  Positive charged surface: 495.311  Negative charged surface: 180.134  Volume: 373.625
  Hydrophobic surface: 614.797  Hydrophilic surface: 64.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02899271
PUBCHEM-ZINC02548479