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MMsINC code: MMs00617943

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCc2c(C1)cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C20H25NO2/c1-15-7-8-20(16(2)11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5762 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.69238	SlogP: 1.95071	Reactive groups: 0

Topological Properties
Globularity: 0.0351927	Sterimol/B1: 3.43931	Sterimol/B2: 3.53289	Sterimol/B3: 3.96022
Sterimol/B4: 5.0603	Sterimol/L: 19.4567

Surface and Volume Properties
Accessible surface: 616.04	Positive charged surface: 420.843	Negative charged surface: 195.196	Volume: 333.5
Hydrophobic surface: 570.621	Hydrophilic surface: 45.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00617942
CHEMBRIDGE-ZINC00448291