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NCID-ZINC05160396

 MMsINC code: MMs02445278
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C)c1c(OC)c2C3=C(C=C(N)C(=O)C=C3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C21H24N2O5/c1-11(24)23-16-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-17(25)15(22)10-14(13)16/h6,8-10,16H,5,7H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.84889  SlogP: 1.89837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280082  Sterimol/B1: 2.50439  Sterimol/B2: 2.55939  Sterimol/B3: 6.98512
  Sterimol/B4: 7.74772  Sterimol/L: 14.7317 
 
 Surface and Volume Properties
  Accessible surface: 605.741  Positive charged surface: 455.65  Negative charged surface: 150.091  Volume: 359.25
  Hydrophobic surface: 454.635  Hydrophilic surface: 151.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.