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ASINEX-ZINC04904143

 MMsINC code: MMs00400244
Type: Neutral
Formula: C23H29NO2
SMILES:   O1CCC(CC1(C)C)C(CC\N=C\c1ccccc1O)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-23(2)16-19(13-15-26-23)21(18-8-4-3-5-9-18)12-14-24-17-20-10-6-7-11-22(20)25/h3-11,17,19,21,25H,12-16H2,1-2H3/b24-17+/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.45528  SlogP: 5.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098589  Sterimol/B1: 2.44347  Sterimol/B2: 4.30605  Sterimol/B3: 5.29977
  Sterimol/B4: 8.07548  Sterimol/L: 17.9679 
 
 Surface and Volume Properties
  Accessible surface: 652.151  Positive charged surface: 448.583  Negative charged surface: 203.568  Volume: 372
  Hydrophobic surface: 556.921  Hydrophilic surface: 95.23
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.