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IBS-ZINC04040157

 MMsINC code: MMs01876721
Type: Tautomer
Formula: C21H25N3O6
SMILES:   o1cccc1C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
InChI:   InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,15,17,22H,8-9H2,1-5H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -2.86213  SlogP: 1.61974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790592  Sterimol/B1: 2.97252  Sterimol/B2: 3.56804  Sterimol/B3: 5.19579
  Sterimol/B4: 7.73481  Sterimol/L: 19.6346 
 
 Surface and Volume Properties
  Accessible surface: 660.429  Positive charged surface: 472.12  Negative charged surface: 188.309  Volume: 387.125
  Hydrophobic surface: 504.042  Hydrophilic surface: 156.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01876717
IBS-ZINC04040157