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MMsINC code: MMs02638458

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C)c1cc2c(cc1OC)C[NH+](Cc1ccccc1)C(C)(C)C2=O

InChI:

InChI=1/C20H23NO3/c1-20(2)19(22)16-11-18(24-4)17(23-3)10-15(16)13-21(20)12-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6865 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -4.20877	SlogP: 2.7966	Reactive groups: 0

Topological Properties
Globularity: 0.12961	Sterimol/B1: 2.44927	Sterimol/B2: 3.70829	Sterimol/B3: 4.66922
Sterimol/B4: 9.42281	Sterimol/L: 15.2943

Surface and Volume Properties
Accessible surface: 583.304	Positive charged surface: 418.969	Negative charged surface: 164.335	Volume: 335.375
Hydrophobic surface: 508.175	Hydrophilic surface: 75.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02638457
PUBCHEM-ZINC00197668