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MAYBRIDGE-ZINC01044341

 MMsINC code: MMs02155517
Type: Ionized
Formula: C20H26NO+
SMILES:   OC1C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21(3)19(15(2)20(14)22)17-12-8-5-9-13-17/h4-15,18-20,22H,1-3H3/p+1/t14-,15-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -3.75322  SlogP: 2.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185041  Sterimol/B1: 3.10122  Sterimol/B2: 3.12767  Sterimol/B3: 4.67751
  Sterimol/B4: 6.64877  Sterimol/L: 14.6418 
 
 Surface and Volume Properties
  Accessible surface: 535.59  Positive charged surface: 353.927  Negative charged surface: 181.662  Volume: 322.25
  Hydrophobic surface: 451.284  Hydrophilic surface: 84.306
 
 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:


MMs02155516
MAYBRIDGE-ZINC01044341