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PUBCHEM-ZINC03642911

 MMsINC code: MMs03032003
Type: Neutral
Formula: C17H20N4O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc(OC)ccn1
InChI:   InChI=1/C17H20N4O3/c1-22-16-4-5-18-17(19-16)21-8-6-20(7-9-21)11-13-2-3-14-15(10-13)24-12-23-14/h2-5,10H,6-9,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.94826  SlogP: 1.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912893  Sterimol/B1: 2.37027  Sterimol/B2: 3.36001  Sterimol/B3: 4.62946
  Sterimol/B4: 7.65087  Sterimol/L: 16.997 
 
 Surface and Volume Properties
  Accessible surface: 581.962  Positive charged surface: 467.048  Negative charged surface: 114.914  Volume: 307.625
  Hydrophobic surface: 471.503  Hydrophilic surface: 110.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03032004
PUBCHEM-ZINC03642911