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MMsINC code: MMs02303224

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

Oc1ccc(cc1)CCC1[NH+](C)C(CCC1)CCc1ccc(O)cc1

InChI:

InChI=1/C22H29NO2/c1-23-19(11-5-17-7-13-21(24)14-8-17)3-2-4-20(23)12-6-18-9-15-22(25)16-10-18/h7-10,13-16,19-20,24-25H,2-6,11-12H2,1H3/p+1/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6945 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.55657	SlogP: 3.09894	Reactive groups: 0

Topological Properties
Globularity: 0.0604094	Sterimol/B1: 2.90362	Sterimol/B2: 3.00966	Sterimol/B3: 4.62571
Sterimol/B4: 6.74109	Sterimol/L: 20.3175

Surface and Volume Properties
Accessible surface: 653.17	Positive charged surface: 454.911	Negative charged surface: 198.259	Volume: 364.375
Hydrophobic surface: 531.954	Hydrophilic surface: 121.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02303223
NCID-ZINC01667073