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MMsINC code: MMs00845729

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O1CC[NH+](CC1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H28N2O3/c1-23-17-9-7-15(8-10-17)18(21-11-13-24-14-12-21)19(22)20-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,20,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7931 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.21751	SlogP: 1.1958	Reactive groups: 0

Topological Properties
Globularity: 0.119121	Sterimol/B1: 2.45583	Sterimol/B2: 3.05734	Sterimol/B3: 4.63327
Sterimol/B4: 12.0474	Sterimol/L: 14.8168

Surface and Volume Properties
Accessible surface: 619.206	Positive charged surface: 508.84	Negative charged surface: 110.366	Volume: 344.125
Hydrophobic surface: 559.085	Hydrophilic surface: 60.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00845728
CHEMDIV-ZINC00246191