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CHEMDIV-ZINC06782800

 MMsINC code: MMs01022653
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC)c1ccccc1CNC(=O)CCCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H28N2O2/c1-3-25-17-19(20-12-6-7-13-21(20)25)11-9-15-23(26)24-16-18-10-5-8-14-22(18)27-4-2/h5-8,10,12-14,17H,3-4,9,11,15-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.33278  SlogP: 5.23177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282244  Sterimol/B1: 2.70686  Sterimol/B2: 3.42377  Sterimol/B3: 3.98179
  Sterimol/B4: 7.46589  Sterimol/L: 20.0739 
 
 Surface and Volume Properties
  Accessible surface: 711.168  Positive charged surface: 478.221  Negative charged surface: 228.423  Volume: 382.75
  Hydrophobic surface: 604.397  Hydrophilic surface: 106.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.