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MMsINC code: MMs01771633

Type: Ionized
Formula: C₁₅H₂₀N₃O₃+

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCC[NH+](C)C)cccc2

InChI:

InChI=1/C15H19N3O3/c1-18(2)9-5-8-16-14(20)12-13(19)10-6-3-4-7-11(10)17-15(12)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,20)(H2,17,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4612 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -2.1467	SlogP: -0.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0232595	Sterimol/B1: 2.92499	Sterimol/B2: 3.13549	Sterimol/B3: 3.19627
Sterimol/B4: 5.498	Sterimol/L: 17.9581

Surface and Volume Properties
Accessible surface: 546.033	Positive charged surface: 400.477	Negative charged surface: 145.556	Volume: 284
Hydrophobic surface: 352.039	Hydrophilic surface: 193.994

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01771632
IBS-ZINC01645538