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PUBCHEM-ZINC06320297

 MMsINC code: MMs03671347
Type: Neutral
Formula: C18H22N4O5
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)N(Cc1ccccc1)C)CO
InChI:   InChI=1/C18H22N4O5/c1-12-8-22(18(27)20-16(12)25)10-15(24)19-14(11-23)17(26)21(2)9-13-6-4-3-5-7-13/h3-8,14,23H,9-11H2,1-2H3,(H,19,24)(H,20,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -2.12852  SlogP: -0.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717142  Sterimol/B1: 2.76462  Sterimol/B2: 2.79252  Sterimol/B3: 4.31109
  Sterimol/B4: 8.735  Sterimol/L: 17.0388 
 
 Surface and Volume Properties
  Accessible surface: 639.468  Positive charged surface: 415.846  Negative charged surface: 223.622  Volume: 347.125
  Hydrophobic surface: 414.784  Hydrophilic surface: 224.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.