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PUBCHEM-ZINC05957698

 MMsINC code: MMs03460427
Type: Neutral
Formula: C16H20N4O
SMILES:   Oc1cc2c3c([nH]c2cc1)ccnc3NCCCN(C)C
InChI:   InChI=1/C16H20N4O/c1-20(2)9-3-7-17-16-15-12-10-11(21)4-5-13(12)19-14(15)6-8-18-16/h4-6,8,10,19,21H,3,7,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -2.10875  SlogP: 2.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247645  Sterimol/B1: 2.324  Sterimol/B2: 3.94774  Sterimol/B3: 4.4114
  Sterimol/B4: 7.57293  Sterimol/L: 16.0079 
 
 Surface and Volume Properties
  Accessible surface: 553.159  Positive charged surface: 418.972  Negative charged surface: 121.722  Volume: 286.125
  Hydrophobic surface: 452.506  Hydrophilic surface: 100.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03460428
PUBCHEM-ZINC05957698