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PUBCHEM-ZINC06524655

 MMsINC code: MMs03782698
Type: Neutral
Formula: C20H22N2O3
SMILES:   O1c2c(OC1)cc1N3C45C(CCN6C4C(CC3O)(CC5)C=CC6)c1c2
InChI:   InChI=1/C20H22N2O3/c23-17-10-19-3-1-6-21-7-2-13-12-8-15-16(25-11-24-15)9-14(12)22(17)20(13,5-4-19)18(19)21/h1,3,8-9,13,17-18,23H,2,4-7,10-11H2/t13-,17+,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -2.4412  SlogP: 2.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174033  Sterimol/B1: 3.46327  Sterimol/B2: 3.86927  Sterimol/B3: 4.48974
  Sterimol/B4: 6.3357  Sterimol/L: 13.8038 
 
 Surface and Volume Properties
  Accessible surface: 501.154  Positive charged surface: 372.84  Negative charged surface: 128.314  Volume: 308.875
  Hydrophobic surface: 367.583  Hydrophilic surface: 133.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03782699
PUBCHEM-ZINC06524655