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MMsINC code: MMs00351677

Type: Ionized
Formula: C₂₀H₃₃N₂O₄+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NCCCOCC

InChI:

InChI=1/C20H32N2O4/c1-4-26-13-5-10-21-20(23)16-8-11-22(12-9-16)15-17-6-7-18(24-2)14-19(17)25-3/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.978 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -2.48575	SlogP: 1.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0886083	Sterimol/B1: 2.75868	Sterimol/B2: 3.8885	Sterimol/B3: 5.57017
Sterimol/B4: 8.69656	Sterimol/L: 19.2769

Surface and Volume Properties
Accessible surface: 712.048	Positive charged surface: 599.245	Negative charged surface: 112.803	Volume: 382.75
Hydrophobic surface: 612.888	Hydrophilic surface: 99.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00351676
ASINEX-ZINC04552732