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IBS-ZINC01786271

 MMsINC code: MMs01774799
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CCC)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O4/c1-4-11-29-19-10-9-14(12-20(19)27-2)21-22-16(13-18(25-21)23(26)28-3)15-7-5-6-8-17(15)24-22/h5-10,12,18,21,24-25H,4,11,13H2,1-3H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.55788  SlogP: 3.83747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908525  Sterimol/B1: 3.09332  Sterimol/B2: 4.99969  Sterimol/B3: 5.68219
  Sterimol/B4: 7.96229  Sterimol/L: 17.8318 
 
 Surface and Volume Properties
  Accessible surface: 683.237  Positive charged surface: 490.122  Negative charged surface: 188.991  Volume: 383.125
  Hydrophobic surface: 578.737  Hydrophilic surface: 104.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.