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MMsINC code: MMs02005262

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+](C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O2/c1-18(2)9-5-8-16-15(20)14(19)12-10-17-13-7-4-3-6-11(12)13/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2064 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -2.22753	SlogP: 0.0014	Reactive groups: 0

Topological Properties
Globularity: 0.0424572	Sterimol/B1: 3.65024	Sterimol/B2: 3.71948	Sterimol/B3: 3.7488
Sterimol/B4: 4.4583	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 545.843	Positive charged surface: 393.034	Negative charged surface: 147.6	Volume: 282.5
Hydrophobic surface: 366.576	Hydrophilic surface: 179.267

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

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Parent related molecule:

MMs02005261
IFLAB-ZINC03156104