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CHEMSTAR-ZINC04084635

 MMsINC code: MMs01101078
Type: Neutral
Formula: C23H31NO
SMILES:   OC1(CC(NC(C1C(C)C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C23H31NO/c1-4-15-23(25)16-20(18-11-7-5-8-12-18)24-22(21(23)17(2)3)19-13-9-6-10-14-19/h5-14,17,20-22,24-25H,4,15-16H2,1-3H3/t20-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -5.51953  SlogP: 5.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181643  Sterimol/B1: 2.30617  Sterimol/B2: 3.52292  Sterimol/B3: 4.41788
  Sterimol/B4: 10.9111  Sterimol/L: 13.8963 
 
 Surface and Volume Properties
  Accessible surface: 586.48  Positive charged surface: 372.035  Negative charged surface: 214.446  Volume: 357.5
  Hydrophobic surface: 513.004  Hydrophilic surface: 73.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01101079
CHEMSTAR-ZINC04084635