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IFLAB-ZINC02966303

MMsINC code: MMs02004034

Type: Neutral
Formula: C22H27N2O2+
SMILES:   O(C)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(cc1)CC)CCCC2
InChI:   InChI=1/C22H27N2O2/c1-3-17-7-11-19(12-8-17)23-16-22(25,24-15-5-4-6-21(23)24)18-9-13-20(26-2)14-10-18/h7-14,25H,3-6,15-16H2,1-2H3/q+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.68935  SlogP: 3.95637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187912  Sterimol/B1: 3.31636  Sterimol/B2: 4.06217  Sterimol/B3: 4.70884
  Sterimol/B4: 8.12527  Sterimol/L: 15.8092 
 
 Surface and Volume Properties
  Accessible surface: 625.863  Positive charged surface: 456.389  Negative charged surface: 169.474  Volume: 363.5
  Hydrophobic surface: 547.433  Hydrophilic surface: 78.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.