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PUBCHEM-ZINC04245634

 MMsINC code: MMs03107163
Type: Neutral
Formula: C21H24N2O3
SMILES:   O1C=C(C2C(CN3C(C2)c2[nH]c4c(c2CC3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.25368  SlogP: 3.27427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890037  Sterimol/B1: 2.48241  Sterimol/B2: 4.44717  Sterimol/B3: 5.02081
  Sterimol/B4: 6.87529  Sterimol/L: 15.9586 
 
 Surface and Volume Properties
  Accessible surface: 569.825  Positive charged surface: 399.842  Negative charged surface: 164.802  Volume: 338.625
  Hydrophobic surface: 494.954  Hydrophilic surface: 74.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03107164
PUBCHEM-ZINC04245634