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FDA-ZINC00968335

 MMsINC code: MMs01725410
Type: Ionized
Formula: C22H32NO+
SMILES:   Oc1ccc(cc1C(CC[NH+](C(C)C)C(C)C)c1ccccc1)C
InChI:   InChI=1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.504 g/mol  logS: -4.55845  SlogP: 3.92432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271573  Sterimol/B1: 2.26721  Sterimol/B2: 3.20764  Sterimol/B3: 6.11493
  Sterimol/B4: 9.42424  Sterimol/L: 14.0068 
 
 Surface and Volume Properties
  Accessible surface: 640.321  Positive charged surface: 426.912  Negative charged surface: 213.409  Volume: 374.875
  Hydrophobic surface: 537.167  Hydrophilic surface: 103.154
 
 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:


MMs01725409
FDA-ZINC00968335