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MMsINC code: MMs00830839

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O=C1CCCc2c1n(c1c2cccc1)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C19H26N2O2/c1-3-20(4-2)12-14(22)13-21-17-10-6-5-8-15(17)16-9-7-11-18(23)19(16)21/h5-6,8,10,14,22H,3-4,7,9,11-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6726 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -2.61956	SlogP: 1.71227	Reactive groups: 0

Topological Properties
Globularity: 0.125536	Sterimol/B1: 2.20148	Sterimol/B2: 5.10064	Sterimol/B3: 6.70705
Sterimol/B4: 6.81192	Sterimol/L: 14.1727

Surface and Volume Properties
Accessible surface: 576.932	Positive charged surface: 415.003	Negative charged surface: 155.984	Volume: 329.75
Hydrophobic surface: 487.78	Hydrophilic surface: 89.152

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:

MMs00830838
CHEMDIV-ZINC00074833