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CHEMDIV-ZINC06750390

 MMsINC code: MMs01013184
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O4/c1-26-16-7-5-15(6-8-16)20-17(13-23-24-20)21(25)22-11-10-14-4-9-18(27-2)19(12-14)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.34274  SlogP: 3.07497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926843  Sterimol/B1: 2.4165  Sterimol/B2: 4.06802  Sterimol/B3: 5.55759
  Sterimol/B4: 10.6296  Sterimol/L: 18.053 
 
 Surface and Volume Properties
  Accessible surface: 688.896  Positive charged surface: 505.458  Negative charged surface: 183.437  Volume: 364.875
  Hydrophobic surface: 545.462  Hydrophilic surface: 143.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.