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NCID-ZINC01558307

 MMsINC code: MMs02221315
Type: Neutral
Formula: C20H27N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C20H27N3O5/c1-12(18(25)27-5)22-17(24)16(23-19(26)28-20(2,3)4)10-13-11-21-15-9-7-6-8-14(13)15/h6-9,11-12,16,21H,10H2,1-5H3,(H,22,24)(H,23,26)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.84878  SlogP: 2.28137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752075  Sterimol/B1: 2.06665  Sterimol/B2: 4.15485  Sterimol/B3: 5.15954
  Sterimol/B4: 10.7189  Sterimol/L: 16.334 
 
 Surface and Volume Properties
  Accessible surface: 677.504  Positive charged surface: 456.259  Negative charged surface: 216.858  Volume: 377.125
  Hydrophobic surface: 475.89  Hydrophilic surface: 201.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.