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MMsINC code: MMs01718443

Type: Neutral
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H20N2O3/c22-19(12-21-8-7-15-3-1-2-4-16(15)11-21)20-10-14-5-6-17-18(9-14)24-13-23-17/h1-6,9H,7-8,10-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7638 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.31138	SlogP: 1.20547	Reactive groups: 0

Topological Properties
Globularity: 0.0353685	Sterimol/B1: 3.56643	Sterimol/B2: 3.58224	Sterimol/B3: 3.94197
Sterimol/B4: 4.60973	Sterimol/L: 19.7877

Surface and Volume Properties
Accessible surface: 605.013	Positive charged surface: 414.54	Negative charged surface: 190.472	Volume: 318.375
Hydrophobic surface: 484.542	Hydrophilic surface: 120.471

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

MMs01718444
ENAMINE-ZINC07002913