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PUBCHEM-ZINC03688945

 MMsINC code: MMs03042822
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)c1c2c([nH]c(-c3c4c(ccc3)cccc4)c2CCCCN)c(cc1)C
InChI:   InChI=1/C24H24N2O2/c1-15-12-13-20(24(27)28)21-19(10-4-5-14-25)23(26-22(15)21)18-11-6-8-16-7-2-3-9-17(16)18/h2-3,6-9,11-13,26H,4-5,10,14,25H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -6.20764  SlogP: 5.27609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257505  Sterimol/B1: 2.23051  Sterimol/B2: 3.87975  Sterimol/B3: 6.13643
  Sterimol/B4: 10.7858  Sterimol/L: 14.2218 
 
 Surface and Volume Properties
  Accessible surface: 647.639  Positive charged surface: 421.346  Negative charged surface: 214.821  Volume: 372.5
  Hydrophobic surface: 503.817  Hydrophilic surface: 143.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.