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MMsINC code: MMs02268310

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7661 kcal/mol

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

Topological Properties
Globularity: 0.0786147	Sterimol/B1: 2.52296	Sterimol/B2: 3.03878	Sterimol/B3: 4.35053
Sterimol/B4: 10.0885	Sterimol/L: 14.239

Surface and Volume Properties
Accessible surface: 551.804	Positive charged surface: 391.668	Negative charged surface: 154.558	Volume: 298.75
Hydrophobic surface: 446.467	Hydrophilic surface: 105.337

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:

MMs02268309
NCID-ZINC01620015