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MMsINC code: MMs03299374

Type: Ionized
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(C)c1cc(cc(C[NH+]2CCN(CC2)c2ccccc2)c1O)C=O

InChI:

InChI=1/C19H22N2O3/c1-24-18-12-15(14-22)11-16(19(18)23)13-20-7-9-21(10-8-20)17-5-3-2-4-6-17/h2-6,11-12,14,23H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1952 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -2.79707	SlogP: 1.3848	Reactive groups: 1

Topological Properties
Globularity: 0.0952531	Sterimol/B1: 2.57444	Sterimol/B2: 3.53549	Sterimol/B3: 4.98329
Sterimol/B4: 7.71312	Sterimol/L: 17.6415

Surface and Volume Properties
Accessible surface: 589.014	Positive charged surface: 441.223	Negative charged surface: 147.791	Volume: 328.125
Hydrophobic surface: 474.027	Hydrophilic surface: 114.987

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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Parent related molecule:

MMs03299373
PUBCHEM-ZINC05529663