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PUBCHEM-ZINC05161867

 MMsINC code: MMs03217343
Type: Neutral
Formula: C18H21N3O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(N)cc1)C(O)=O
InChI:   InChI=1/C18H21N3O4/c19-13-5-1-12(2-6-13)10-16(18(24)25)21-17(23)15(20)9-11-3-7-14(22)8-4-11/h1-8,15-16,22H,9-10,19-20H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.46798  SlogP: 0.65624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975315  Sterimol/B1: 2.67493  Sterimol/B2: 4.82908  Sterimol/B3: 5.29554
  Sterimol/B4: 7.60849  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 604.012  Positive charged surface: 370.172  Negative charged surface: 233.84  Volume: 326.125
  Hydrophobic surface: 334.271  Hydrophilic surface: 269.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.