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PUBCHEM-ZINC03849049

 MMsINC code: MMs03077821
Type: Neutral
Formula: C17H22N4O3
SMILES:   Oc1cc(N(CC)CC)ccc1C1NC(Cc2nc[nH]c12)C(O)=O
InChI:   InChI=1/C17H22N4O3/c1-3-21(4-2)10-5-6-11(14(22)7-10)15-16-12(18-9-19-16)8-13(20-15)17(23)24/h5-7,9,13,15,20,22H,3-4,8H2,1-2H3,(H,18,19)(H,23,24)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.20293  SlogP: 1.74527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224235  Sterimol/B1: 2.48229  Sterimol/B2: 4.91846  Sterimol/B3: 6.45823
  Sterimol/B4: 7.36875  Sterimol/L: 13.5892 
 
 Surface and Volume Properties
  Accessible surface: 564.328  Positive charged surface: 404.846  Negative charged surface: 159.482  Volume: 310.875
  Hydrophobic surface: 318.144  Hydrophilic surface: 246.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.