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PUBCHEM-ZINC06757585

 MMsINC code: MMs03853200
Type: Neutral
Formula: C20H25N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N1CCCCCC1)CO
InChI:   InChI=1/C20H25N3O4/c24-14-17(20(27)23-11-3-1-2-4-12-23)21-19(26)16-13-15(7-8-18(16)25)22-9-5-6-10-22/h5-10,13,17,24-25H,1-4,11-12,14H2,(H,21,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.15011  SlogP: 1.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049874  Sterimol/B1: 2.51919  Sterimol/B2: 3.89885  Sterimol/B3: 4.09973
  Sterimol/B4: 9.1039  Sterimol/L: 16.5538 
 
 Surface and Volume Properties
  Accessible surface: 622.962  Positive charged surface: 398.564  Negative charged surface: 224.398  Volume: 356.25
  Hydrophobic surface: 455.146  Hydrophilic surface: 167.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.