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IFLAB-ZINC05256176

 MMsINC code: MMs02085855
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H25N3O3/c1-3-29-20-12-8-18(9-13-20)24-23(27)26-16-15-25-14-4-5-21(25)22(26)17-6-10-19(28-2)11-7-17/h4-14,22H,3,15-16H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.92496  SlogP: 4.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865695  Sterimol/B1: 3.20409  Sterimol/B2: 4.56549  Sterimol/B3: 5.35349
  Sterimol/B4: 7.3117  Sterimol/L: 18.126 
 
 Surface and Volume Properties
  Accessible surface: 677.069  Positive charged surface: 479.865  Negative charged surface: 197.204  Volume: 381
  Hydrophobic surface: 598.289  Hydrophilic surface: 78.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.