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IBS-ZINC02367339

 MMsINC code: MMs01845001
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CCc3c2cccc3)C1
InChI:   InChI=1/C24H23N3O3/c1-29-22-8-7-16(13-23(22)30-2)17-11-19-18(21(28)12-17)14-25-24(26-19)27-10-9-15-5-3-4-6-20(15)27/h3-8,13-14,17H,9-12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.15293  SlogP: 4.10064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966241  Sterimol/B1: 2.15624  Sterimol/B2: 3.96654  Sterimol/B3: 7.31006
  Sterimol/B4: 8.39375  Sterimol/L: 17.9291 
 
 Surface and Volume Properties
  Accessible surface: 686.939  Positive charged surface: 504.326  Negative charged surface: 182.613  Volume: 384.375
  Hydrophobic surface: 599.721  Hydrophilic surface: 87.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.