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PUBCHEM-ZINC05699129

 MMsINC code: MMs03352371
Type: Neutral
Formula: C18H22N4O2
SMILES:   O1c2cc(ccc2OC1)CN(C)C1CC(NCC1)c1ncccn1
InChI:   InChI=1/C18H22N4O2/c1-22(11-13-3-4-16-17(9-13)24-12-23-16)14-5-8-19-15(10-14)18-20-6-2-7-21-18/h2-4,6-7,9,14-15,19H,5,8,10-12H2,1H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.03333  SlogP: 2.4923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104204  Sterimol/B1: 2.49073  Sterimol/B2: 2.6414  Sterimol/B3: 5.69136
  Sterimol/B4: 6.48065  Sterimol/L: 17.5502 
 
 Surface and Volume Properties
  Accessible surface: 579.814  Positive charged surface: 457.256  Negative charged surface: 122.558  Volume: 315.375
  Hydrophobic surface: 478.18  Hydrophilic surface: 101.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03352372
PUBCHEM-ZINC05699129