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MMsINC code: MMs01354808

Type: Neutral
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O3/c26-22(24-14-17-11-12-20-21(13-17)28-16-27-20)15-25-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,23,25H,14-16H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9876 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -4.76446	SlogP: 2.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0670984	Sterimol/B1: 2.097	Sterimol/B2: 3.86414	Sterimol/B3: 4.02157
Sterimol/B4: 8.96856	Sterimol/L: 19.8594

Surface and Volume Properties
Accessible surface: 683.646	Positive charged surface: 430.09	Negative charged surface: 253.556	Volume: 374.75
Hydrophobic surface: 560.183	Hydrophilic surface: 123.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01354809
ENAMINE-ZINC03293883