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MAYBRIDGE-ZINC04141806

 MMsINC code: MMs02162490
Type: Ionized
Formula: C22H30NO+
SMILES:   OC(CCc1ccccc1)(CC[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H29NO/c24-22(21-12-6-2-7-13-21,15-14-20-10-4-1-5-11-20)16-19-23-17-8-3-9-18-23/h1-2,4-7,10-13,24H,3,8-9,14-19H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.01646  SlogP: 3.27737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899132  Sterimol/B1: 2.85702  Sterimol/B2: 3.04529  Sterimol/B3: 4.64417
  Sterimol/B4: 9.25117  Sterimol/L: 17.012 
 
 Surface and Volume Properties
  Accessible surface: 633.335  Positive charged surface: 447.689  Negative charged surface: 185.646  Volume: 360.5
  Hydrophobic surface: 589.966  Hydrophilic surface: 43.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02162489
MAYBRIDGE-ZINC04141806