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PUBCHEM-ZINC05662421

 MMsINC code: MMs03339320
Type: Neutral
Formula: C21H19NO3
SMILES:   O=C1N(C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)C
InChI:   InChI=1/C21H19NO3/c1-11(23)21-14-9-5-3-7-12(14)16(13-8-4-6-10-15(13)21)17-18(21)20(25)22(2)19(17)24/h3-11,16-18,23H,1-2H3/t11-,16-,17-,18+,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -3.35812  SlogP: 2.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412201  Sterimol/B1: 2.55852  Sterimol/B2: 4.50744  Sterimol/B3: 4.87794
  Sterimol/B4: 7.63527  Sterimol/L: 12.6446 
 
 Surface and Volume Properties
  Accessible surface: 504.751  Positive charged surface: 313.43  Negative charged surface: 191.321  Volume: 306.875
  Hydrophobic surface: 394.714  Hydrophilic surface: 110.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.