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PUBCHEM-ZINC05957862

 MMsINC code: MMs03460635
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C18H20N4O/c1-22(2)11-10-20-18(23)14-8-5-7-13-16(19)12-6-3-4-9-15(12)21-17(13)14/h3-9H,10-11H2,1-2H3,(H2,19,21)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.339 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: 0.0145584  Sterimol/B1: 2.35336  Sterimol/B2: 3.84803  Sterimol/B3: 4.1673
  Sterimol/B4: 7.26722  Sterimol/L: 17.5175 
 
 Surface and Volume Properties
  Accessible surface: 572.431  Positive charged surface: 400.548  Negative charged surface: 160.529  Volume: 305.25
  Hydrophobic surface: 469.643  Hydrophilic surface: 102.788
 
 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


MMs03460636
PUBCHEM-ZINC05957862