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MMsINC code: MMs00998199

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C17H26N2O2/c1-19(2)16(13-9-11-15(21-3)12-10-13)17(20)18-14-7-5-4-6-8-14/h9-12,14,16H,4-8H2,1-3H3,(H,18,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6829 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.92603	SlogP: 1.4252	Reactive groups: 0

Topological Properties
Globularity: 0.116362	Sterimol/B1: 2.23527	Sterimol/B2: 3.01611	Sterimol/B3: 4.55036
Sterimol/B4: 10.1333	Sterimol/L: 14.2352

Surface and Volume Properties
Accessible surface: 578.836	Positive charged surface: 480.608	Negative charged surface: 98.2272	Volume: 314.75
Hydrophobic surface: 498.691	Hydrophilic surface: 80.145

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:

MMs00998198
CHEMDIV-ZINC06226520