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PUBCHEM-ZINC04639765

 MMsINC code: MMs03144454
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CNC(C)(C)C
InChI:   InChI=1/C18H25N3O/c1-6-14-12(2)17(13-9-7-8-10-15(13)20-14)21-16(22)11-19-18(3,4)5/h7-10,19H,6,11H2,1-5H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.59971  SlogP: 3.43219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570794  Sterimol/B1: 2.46745  Sterimol/B2: 2.65254  Sterimol/B3: 4.25105
  Sterimol/B4: 9.24105  Sterimol/L: 14.983 
 
 Surface and Volume Properties
  Accessible surface: 577.526  Positive charged surface: 373  Negative charged surface: 200.368  Volume: 315.125
  Hydrophobic surface: 439.567  Hydrophilic surface: 137.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03144455
PUBCHEM-ZINC04639765