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IFLAB-ZINC05256255

 MMsINC code: MMs02085925
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1c(NC(=O)N2CCn3c(ccc3)C2c2ccc(OCC)cc2)cccc1OC
InChI:   InChI=1/C24H27N3O4/c1-4-31-18-12-10-17(11-13-18)22-20-8-6-14-26(20)15-16-27(22)24(28)25-19-7-5-9-21(29-2)23(19)30-3/h5-14,22H,4,15-16H2,1-3H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.97534  SlogP: 4.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146672  Sterimol/B1: 2.45873  Sterimol/B2: 3.38882  Sterimol/B3: 5.25242
  Sterimol/B4: 12.1457  Sterimol/L: 16.5835 
 
 Surface and Volume Properties
  Accessible surface: 710.358  Positive charged surface: 504.831  Negative charged surface: 205.527  Volume: 410.75
  Hydrophobic surface: 621.874  Hydrophilic surface: 88.484
 
 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.