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MMsINC code: MMs00863245

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-23(2)17-6-8-18(9-7-17)24-19(11-15-22(25)26)10-14-21(24)16-4-12-20(27-3)13-5-16/h4-10,12-14H,11,15H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7268 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -4.2451	SlogP: 2.90137	Reactive groups: 0

Topological Properties
Globularity: 0.126301	Sterimol/B1: 2.46933	Sterimol/B2: 2.59148	Sterimol/B3: 4.70991
Sterimol/B4: 10.9503	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 646.83	Positive charged surface: 454.816	Negative charged surface: 192.015	Volume: 366.5
Hydrophobic surface: 538.261	Hydrophilic surface: 108.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00863244
CHEMDIV-ZINC01145134