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PUBCHEM-ZINC06795558

 MMsINC code: MMs03863008
Type: Neutral
Formula: C21H24N2O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H24N2O3/c1-15(16-7-3-2-4-8-16)20(25)22-19(14-24)21(26)23-12-11-17-9-5-6-10-18(17)13-23/h2-10,15,19,24H,11-14H2,1H3,(H,22,25)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.61006  SlogP: 2.11847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104853  Sterimol/B1: 2.14002  Sterimol/B2: 2.83073  Sterimol/B3: 6.49233
  Sterimol/B4: 6.61079  Sterimol/L: 17.3676 
 
 Surface and Volume Properties
  Accessible surface: 624.348  Positive charged surface: 395.522  Negative charged surface: 228.826  Volume: 347.75
  Hydrophobic surface: 509.122  Hydrophilic surface: 115.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.