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MMsINC code: MMs00988249

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC(CCC1)C(=O)N1CCCC1

InChI:

InChI=1/C19H28N2O3/c1-23-17-8-7-15(18(12-17)24-2)13-20-9-5-6-16(14-20)19(22)21-10-3-4-11-21/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4057 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -2.26052	SlogP: 1.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0660177	Sterimol/B1: 3.86232	Sterimol/B2: 4.27813	Sterimol/B3: 4.403
Sterimol/B4: 4.46426	Sterimol/L: 19.1776

Surface and Volume Properties
Accessible surface: 621.381	Positive charged surface: 513.989	Negative charged surface: 107.392	Volume: 347.125
Hydrophobic surface: 573.478	Hydrophilic surface: 47.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00988248
CHEMDIV-ZINC05071498