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MMsINC code: MMs01936448

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O(C)c1cc2c([nH]c(C(=O)NCCC[NH+](C)C)c2C)cc1

InChI:

InChI=1/C16H23N3O2/c1-11-13-10-12(21-4)6-7-14(13)18-15(11)16(20)17-8-5-9-19(2)3/h6-7,10,18H,5,8-9H2,1-4H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7948 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.25995	SlogP: 0.74932	Reactive groups: 0

Topological Properties
Globularity: 0.0433639	Sterimol/B1: 2.01131	Sterimol/B2: 3.09238	Sterimol/B3: 4.52017
Sterimol/B4: 7.03189	Sterimol/L: 19.4753

Surface and Volume Properties
Accessible surface: 585.256	Positive charged surface: 462.772	Negative charged surface: 117.109	Volume: 302.625
Hydrophobic surface: 453.859	Hydrophilic surface: 131.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01936447
IBS-ZINC05271591