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IFLAB-ZINC05256431

 MMsINC code: MMs02086061
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)N2CCn3c(ccc3)C2c2ccc(cc2)C)cc1OC
InChI:   InChI=1/C24H27N3O4/c1-16-7-9-17(10-8-16)22-19-6-5-11-26(19)12-13-27(22)24(28)25-18-14-20(29-2)23(31-4)21(15-18)30-3/h5-11,14-15,22H,12-13H2,1-4H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.12205  SlogP: 4.82132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111911  Sterimol/B1: 2.3391  Sterimol/B2: 2.46046  Sterimol/B3: 6.43944
  Sterimol/B4: 9.74493  Sterimol/L: 17.2198 
 
 Surface and Volume Properties
  Accessible surface: 716.546  Positive charged surface: 529.063  Negative charged surface: 187.482  Volume: 408.875
  Hydrophobic surface: 647.909  Hydrophilic surface: 68.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.