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PUBCHEM-ZINC05132664

 MMsINC code: MMs03207630
Type: Neutral
Formula: C21H24N2O3
SMILES:   Oc1cc2c3CC4N5C/C(/C(CC5c3[nH]c2cc1)C4COC(=O)C)=C\C
InChI:   InChI=1/C21H24N2O3/c1-3-12-9-23-19-8-16-15-6-13(25)4-5-18(15)22-21(16)20(23)7-14(12)17(19)10-26-11(2)24/h3-6,14,17,19-20,22,25H,7-10H2,1-2H3/b12-3+/t14-,17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.10508  SlogP: 3.39587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162681  Sterimol/B1: 2.95587  Sterimol/B2: 3.75538  Sterimol/B3: 4.26268
  Sterimol/B4: 7.99461  Sterimol/L: 15.9816 
 
 Surface and Volume Properties
  Accessible surface: 584.064  Positive charged surface: 405.936  Negative charged surface: 175.372  Volume: 336.625
  Hydrophobic surface: 449.801  Hydrophilic surface: 134.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03207631
PUBCHEM-ZINC05132664