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ASINEX-ZINC04866069

 MMsINC code: MMs00389661
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6708 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: 0.292237  Sterimol/B1: 2.99374  Sterimol/B2: 5.09008  Sterimol/B3: 5.35476
  Sterimol/B4: 7.13017  Sterimol/L: 13.147 
 
 Surface and Volume Properties
  Accessible surface: 583.934  Positive charged surface: 362.322  Negative charged surface: 221.612  Volume: 354.375
  Hydrophobic surface: 486.346  Hydrophilic surface: 97.588
 
 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:


MMs00389660
ASINEX-ZINC04866069