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IFLAB-ZINC02456862

 MMsINC code: MMs01990011
Type: Neutral
Formula: C23H28N2O3
SMILES:   OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O3/c1-16(2)18-7-9-19(10-8-18)17(3)24-11-13-25(14-12-24)22(26)20-5-4-6-21(15-20)23(27)28/h4-10,15-17H,11-14H2,1-3H3,(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.04062  SlogP: 4.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716573  Sterimol/B1: 3.01021  Sterimol/B2: 4.44218  Sterimol/B3: 5.29695
  Sterimol/B4: 5.50721  Sterimol/L: 19.1421 
 
 Surface and Volume Properties
  Accessible surface: 668.678  Positive charged surface: 446.489  Negative charged surface: 222.189  Volume: 383.75
  Hydrophobic surface: 481.556  Hydrophilic surface: 187.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.