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IBS-ZINC06760115

 MMsINC code: MMs01970552
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1N=C(CC1C(=O)Nc1c2c(nccc2)ccc1)c1cc(OC)c(OC(C)C)cc1
InChI:   InChI=1/C23H23N3O4/c1-14(2)29-20-10-9-15(12-21(20)28-3)19-13-22(30-26-19)23(27)25-18-8-4-7-17-16(18)6-5-11-24-17/h4-12,14,22H,13H2,1-3H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.28825  SlogP: 4.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545482  Sterimol/B1: 3.22063  Sterimol/B2: 3.26894  Sterimol/B3: 5.58117
  Sterimol/B4: 7.63526  Sterimol/L: 19.9421 
 
 Surface and Volume Properties
  Accessible surface: 710.203  Positive charged surface: 460.927  Negative charged surface: 243.79  Volume: 386.5
  Hydrophobic surface: 552.546  Hydrophilic surface: 157.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.