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ASINEX-ZINC04866067

 MMsINC code: MMs00389656
Type: Neutral
Formula: C22H27NO
SMILES:   OC1(CC=C)C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO/c1-4-15-22(24)16(2)20(18-11-7-5-8-12-18)23-21(17(22)3)19-13-9-6-10-14-19/h4-14,16-17,20-21,23-24H,1,15H2,2-3H3/t16-,17-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.33826  SlogP: 4.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196678  Sterimol/B1: 3.47403  Sterimol/B2: 3.71826  Sterimol/B3: 4.50724
  Sterimol/B4: 7.52564  Sterimol/L: 14.1442 
 
 Surface and Volume Properties
  Accessible surface: 563.96  Positive charged surface: 318.992  Negative charged surface: 244.968  Volume: 343.125
  Hydrophobic surface: 463.881  Hydrophilic surface: 100.079
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00389657
ASINEX-ZINC04866067