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MMsINC code: MMs01603375

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)Cc1ccc(OC)cc1)(C)C

InChI:

InChI=1/C17H26N2O3/c1-17(2,19-8-10-22-11-9-19)13-18-16(20)12-14-4-6-15(21-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9931 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.46226	SlogP: 0.04757	Reactive groups: 0

Topological Properties
Globularity: 0.124495	Sterimol/B1: 2.42325	Sterimol/B2: 3.58015	Sterimol/B3: 4.68192
Sterimol/B4: 7.10689	Sterimol/L: 16.1966

Surface and Volume Properties
Accessible surface: 570.187	Positive charged surface: 459.87	Negative charged surface: 110.317	Volume: 319.5
Hydrophobic surface: 496.067	Hydrophilic surface: 74.12

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

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Ions/Tautomers related molecules

MMs01603376
ENAMINE-ZINC05262063