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PUBCHEM-ZINC05957827

 MMsINC code: MMs03460582
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCCN(C)C)c1cc2c(nc3c(cccc3)c2N)cc1
InChI:   InChI=1/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-16-14(11-12)17(19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.585  SlogP: 2.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011704  Sterimol/B1: 2.40771  Sterimol/B2: 3.63011  Sterimol/B3: 3.74596
  Sterimol/B4: 5.2168  Sterimol/L: 19.3116 
 
 Surface and Volume Properties
  Accessible surface: 578.068  Positive charged surface: 394.409  Negative charged surface: 171.728  Volume: 305.875
  Hydrophobic surface: 462.112  Hydrophilic surface: 115.956
 
 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


MMs03460583
PUBCHEM-ZINC05957827