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CHEMSTAR-ZINC04084638

 MMsINC code: MMs01101080
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)=402.684 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: 0.231688  Sterimol/B1: 2.39267  Sterimol/B2: 3.33437  Sterimol/B3: 5.08176
  Sterimol/B4: 10.2442  Sterimol/L: 14.069 
 
 Surface and Volume Properties
  Accessible surface: 575.227  Positive charged surface: 361.863  Negative charged surface: 213.364  Volume: 353.25
  Hydrophobic surface: 499.937  Hydrophilic surface: 75.29
 
 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: no related molecules available.