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CHEMDIV-ZINC04672652

 MMsINC code: MMs00941218
Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCN(CC1)C(=O)C1(O)N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H23N3O4/c1-14-7-8-16(13-15(14)2)24-20(26)22-18-6-4-3-5-17(18)21(24,27)19(25)23-9-11-28-12-10-23/h3-8,13,27H,9-12H2,1-2H3,(H,22,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.42778  SlogP: 2.67094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170139  Sterimol/B1: 3.85992  Sterimol/B2: 4.66513  Sterimol/B3: 5.03013
  Sterimol/B4: 5.98204  Sterimol/L: 15.0874 
 
 Surface and Volume Properties
  Accessible surface: 573.473  Positive charged surface: 369.423  Negative charged surface: 204.05  Volume: 354.5
  Hydrophobic surface: 461.143  Hydrophilic surface: 112.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.