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IBS-ZINC04041040

MMsINC code: MMs01876847

Type: Ionized
Formula: C22H26NO+
SMILES:   o1cccc1C(CC[NH2+]C(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H25NO/c1-17-10-12-20(13-11-17)21(22-9-6-16-24-22)14-15-23-18(2)19-7-4-3-5-8-19/h3-13,16,18,21,23H,14-15H2,1-2H3/p+1/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.456 g/mol  logS: -5.32729  SlogP: 4.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887353  Sterimol/B1: 2.31634  Sterimol/B2: 3.38814  Sterimol/B3: 4.44137
  Sterimol/B4: 9.50119  Sterimol/L: 17.4152 
 
 Surface and Volume Properties
  Accessible surface: 647.083  Positive charged surface: 399.035  Negative charged surface: 248.048  Volume: 352.875
  Hydrophobic surface: 607.716  Hydrophilic surface: 39.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01876846
IBS-ZINC04041040