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CHEMBRIDGE-ZINC04040582

 MMsINC code: MMs00760459
Type: Ionized
Formula: C22H26NO+
SMILES:   o1cccc1C(Cc1ccccc1)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C22H25NO/c1-18(20-11-6-3-7-12-20)23-15-14-21(22-13-8-16-24-22)17-19-9-4-2-5-10-19/h2-13,16,18,21,23H,14-15,17H2,1H3/p+1/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.456 g/mol  logS: -4.91484  SlogP: 4.41607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637389  Sterimol/B1: 2.63935  Sterimol/B2: 3.67187  Sterimol/B3: 4.45669
  Sterimol/B4: 6.77511  Sterimol/L: 18.3723 
 
 Surface and Volume Properties
  Accessible surface: 631.338  Positive charged surface: 394.301  Negative charged surface: 237.037  Volume: 353.625
  Hydrophobic surface: 591.425  Hydrophilic surface: 39.913
 
 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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Parent related molecule:


MMs00760458
CHEMBRIDGE-ZINC04040582