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IFLAB-ZINC05258940

 MMsINC code: MMs02087969
Type: Neutral
Formula: C17H22N4O5
SMILES:   O=C1N(N(C)C(C)=C1NC(=O)CC(NCCO)C(O)=O)c1ccccc1
InChI:   InChI=1/C17H22N4O5/c1-11-15(19-14(23)10-13(17(25)26)18-8-9-22)16(24)21(20(11)2)12-6-4-3-5-7-12/h3-7,13,18,22H,8-10H2,1-2H3,(H,19,23)(H,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.386 g/mol  logS: -1.6617  SlogP: -0.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140407  Sterimol/B1: 2.27829  Sterimol/B2: 4.03952  Sterimol/B3: 5.91825
  Sterimol/B4: 8.79926  Sterimol/L: 16.5145 
 
 Surface and Volume Properties
  Accessible surface: 633.991  Positive charged surface: 437.717  Negative charged surface: 196.274  Volume: 336.375
  Hydrophobic surface: 431.364  Hydrophilic surface: 202.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.