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MMsINC code: MMs00721526

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C)c1ccccc1C[NH+]1CCC(CC1)C(=O)NCCOC

InChI:

InChI=1/C17H26N2O3/c1-21-12-9-18-17(20)14-7-10-19(11-8-14)13-15-5-3-4-6-16(15)22-2/h3-6,14H,7-13H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7378 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -1.90639	SlogP: 0.5191	Reactive groups: 0

Topological Properties
Globularity: 0.0760295	Sterimol/B1: 2.69012	Sterimol/B2: 3.62236	Sterimol/B3: 3.93121
Sterimol/B4: 7.12295	Sterimol/L: 16.6794

Surface and Volume Properties
Accessible surface: 607.268	Positive charged surface: 499.688	Negative charged surface: 107.579	Volume: 322.875
Hydrophobic surface: 545.115	Hydrophilic surface: 62.153

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

search links for this molecule:

Parent related molecule:

MMs00721525
CHEMBRIDGE-ZINC02828203