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MMsINC code: MMs02268312

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)CC(C)C)C

InChI:

InChI=1/C17H22N2O2/c1-10(2)8-14-16-12(9-15(18-14)17(20)21-3)11-6-4-5-7-13(11)19-16/h4-7,10,14-15,18-19H,8-9H2,1-3H3/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2098 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.69527	SlogP: 2.01167	Reactive groups: 0

Topological Properties
Globularity: 0.102522	Sterimol/B1: 2.38159	Sterimol/B2: 2.51048	Sterimol/B3: 4.90641
Sterimol/B4: 9.72498	Sterimol/L: 13.837

Surface and Volume Properties
Accessible surface: 549.939	Positive charged surface: 389.898	Negative charged surface: 153.981	Volume: 296.125
Hydrophobic surface: 438.249	Hydrophilic surface: 111.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02268311
NCID-ZINC01620016