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IFLAB-ZINC05256253

 MMsINC code: MMs02085924
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.187 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: 0.0993499  Sterimol/B1: 2.03319  Sterimol/B2: 2.8221  Sterimol/B3: 5.2436
  Sterimol/B4: 12.1012  Sterimol/L: 15.8832 
 
 Surface and Volume Properties
  Accessible surface: 716.491  Positive charged surface: 531.636  Negative charged surface: 184.855  Volume: 408.875
  Hydrophobic surface: 638.345  Hydrophilic surface: 78.146
 
 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.