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KEYORGANICS-ZINC04050824

 MMsINC code: MMs02119051
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1ccc(nc1)N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H22N4O/c1-14-3-5-15(6-4-14)18(23)20-16-7-8-17(19-13-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -2.85605  SlogP: 2.39412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155445  Sterimol/B1: 2.52944  Sterimol/B2: 3.45898  Sterimol/B3: 3.61564
  Sterimol/B4: 4.09391  Sterimol/L: 19.9941 
 
 Surface and Volume Properties
  Accessible surface: 590.503  Positive charged surface: 442.302  Negative charged surface: 148.202  Volume: 314.375
  Hydrophobic surface: 528.884  Hydrophilic surface: 61.619
 
 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


MMs02119052
KEYORGANICS-ZINC04050824