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CHEMDIV-ZINC03655975

MMsINC code: MMs00915049

Type: Neutral
Formula: C24H23NO3
SMILES:   o1cccc1C(=O)c1c2c(n(c1)CCCOc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C24H23NO3/c1-17-10-11-18(2)23(15-17)28-14-6-12-25-16-20(19-7-3-4-8-21(19)25)24(26)22-9-5-13-27-22/h3-5,7-11,13,15-16H,6,12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -6.07405  SlogP: 5.81764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955553  Sterimol/B1: 2.17614  Sterimol/B2: 5.61041  Sterimol/B3: 7.51044
  Sterimol/B4: 7.5721  Sterimol/L: 18.1032 
 
 Surface and Volume Properties
  Accessible surface: 693.614  Positive charged surface: 398.155  Negative charged surface: 289.426  Volume: 377.375
  Hydrophobic surface: 649.209  Hydrophilic surface: 44.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.