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PUBCHEM-ZINC05896726

 MMsINC code: MMs03433878
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C17H21N3O4/c1-3-4-9-14(15(21)19-11(2)17(23)24)20-10-18-13-8-6-5-7-12(13)16(20)22/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,21)(H,23,24)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -4.03678  SlogP: 1.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122906  Sterimol/B1: 2.43142  Sterimol/B2: 3.82229  Sterimol/B3: 3.9848
  Sterimol/B4: 9.17507  Sterimol/L: 16.0874 
 
 Surface and Volume Properties
  Accessible surface: 590.344  Positive charged surface: 368.183  Negative charged surface: 222.161  Volume: 314.5
  Hydrophobic surface: 373.669  Hydrophilic surface: 216.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03433879
PUBCHEM-ZINC05896726