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MMsINC code: MMs02856713

Type: Ionized
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(CC)c1ccc(NC(C(OCC[NH+](C)C)=O)c2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3/c1-4-24-18-12-10-17(11-13-18)21-19(16-8-6-5-7-9-16)20(23)25-15-14-22(2)3/h5-13,19,21H,4,14-15H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9798 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.6085	SlogP: 2.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0709295	Sterimol/B1: 3.32454	Sterimol/B2: 4.52386	Sterimol/B3: 4.53891
Sterimol/B4: 5.54908	Sterimol/L: 18.0794

Surface and Volume Properties
Accessible surface: 620.464	Positive charged surface: 474.524	Negative charged surface: 145.94	Volume: 360.25
Hydrophobic surface: 508.468	Hydrophilic surface: 111.996

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:

MMs02856712
PUBCHEM-ZINC02021510