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IBS-ZINC06665492

 MMsINC code: MMs01964426
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O3/c1-4-28-20-11-10-18(14-21(20)29-5-2)23(27)24-13-12-19-15-25-22(26-19)17-8-6-16(3)7-9-17/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.03228  SlogP: 4.15499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359969  Sterimol/B1: 2.54784  Sterimol/B2: 3.41487  Sterimol/B3: 5.64262
  Sterimol/B4: 9.04222  Sterimol/L: 23.0818 
 
 Surface and Volume Properties
  Accessible surface: 758.223  Positive charged surface: 526.902  Negative charged surface: 231.321  Volume: 394.625
  Hydrophobic surface: 627.632  Hydrophilic surface: 130.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.