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IBS-ZINC02153963

 MMsINC code: MMs01796420
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C23H26N2O4/c1-15(2)14-29-18-10-8-16(9-11-18)22(26)25-21(23(27)28-3)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.83958  SlogP: 3.71677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714094  Sterimol/B1: 2.46104  Sterimol/B2: 5.22408  Sterimol/B3: 5.89798
  Sterimol/B4: 8.06997  Sterimol/L: 18.6365 
 
 Surface and Volume Properties
  Accessible surface: 712.557  Positive charged surface: 464.665  Negative charged surface: 244.176  Volume: 390.75
  Hydrophobic surface: 570.213  Hydrophilic surface: 142.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.