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CHEMDIV-ZINC06818635

 MMsINC code: MMs01042148
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCCOC
InChI:   InChI=1/C22H24N2O3/c1-27-14-6-12-23-21(25)19-17-9-4-5-10-18(17)22(26)24-13-11-15-7-2-3-8-16(15)20(19)24/h2-5,7-10,19-20H,6,11-14H2,1H3,(H,23,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.9522  SlogP: 2.77157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589434  Sterimol/B1: 2.77531  Sterimol/B2: 3.90624  Sterimol/B3: 6.35014
  Sterimol/B4: 6.41602  Sterimol/L: 16.4873 
 
 Surface and Volume Properties
  Accessible surface: 607.779  Positive charged surface: 424.778  Negative charged surface: 183.001  Volume: 353.25
  Hydrophobic surface: 542.833  Hydrophilic surface: 64.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.