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ASINEX-ZINC04866067

 MMsINC code: MMs00389657
Type: Ionized
Formula: C22H28NO+
SMILES:   OC1(CC=C)C(C)C([NH2+]C(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/p+1/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)=68.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.472 g/mol  logS: -4.31387  SlogP: 3.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214116  Sterimol/B1: 3.04292  Sterimol/B2: 4.12658  Sterimol/B3: 4.55933
  Sterimol/B4: 8.45145  Sterimol/L: 14.5326 
 
 Surface and Volume Properties
  Accessible surface: 576.033  Positive charged surface: 352.983  Negative charged surface: 223.051  Volume: 355
  Hydrophobic surface: 476.857  Hydrophilic surface: 99.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00389656
ASINEX-ZINC04866067