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PUBCHEM-ZINC05140443

 MMsINC code: MMs03212182
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCCN(C)C)c1cc2c(nc3c(c2)cccc3)cc1
InChI:   InChI=1/C18H19N3O/c1-21(2)10-9-19-18(22)14-7-8-17-15(12-14)11-13-5-3-4-6-16(13)20-17/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.86412  SlogP: 2.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118595  Sterimol/B1: 2.38479  Sterimol/B2: 2.92105  Sterimol/B3: 3.72277
  Sterimol/B4: 5.29765  Sterimol/L: 19.3312 
 
 Surface and Volume Properties
  Accessible surface: 564.716  Positive charged surface: 381.883  Negative charged surface: 171.19  Volume: 297.75
  Hydrophobic surface: 490.32  Hydrophilic surface: 74.396
 
 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


MMs03212183
PUBCHEM-ZINC05140443