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CHEMDIV-ZINC00201635

MMsINC code: MMs00838675

Type: Ionized
Formula: C20H19N2O3-
SMILES:   O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C20H20N2O3/c1-13-5-4-6-14(11-13)9-10-21-18(23)12-16-15-7-2-3-8-17(15)22-19(16)20(24)25/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -4.56844  SlogP: 1.74116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557261  Sterimol/B1: 2.31052  Sterimol/B2: 2.74768  Sterimol/B3: 4.67281
  Sterimol/B4: 7.99206  Sterimol/L: 17.5911 
 
 Surface and Volume Properties
  Accessible surface: 607.21  Positive charged surface: 343.628  Negative charged surface: 257.864  Volume: 326.125
  Hydrophobic surface: 483.759  Hydrophilic surface: 123.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00838674
CHEMDIV-ZINC00201635