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MMsINC code: MMs00260909

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-3-19(4-2)10-9-17-15(21)13-14(20)11-7-5-6-8-12(11)18-16(13)22/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H2,18,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5667 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.59935	SlogP: -0.0513	Reactive groups: 0

Topological Properties
Globularity: 0.0285519	Sterimol/B1: 2.32161	Sterimol/B2: 3.18179	Sterimol/B3: 3.41167
Sterimol/B4: 6.85529	Sterimol/L: 17.6677

Surface and Volume Properties
Accessible surface: 565.16	Positive charged surface: 396.35	Negative charged surface: 168.81	Volume: 297.875
Hydrophobic surface: 384.755	Hydrophilic surface: 180.405

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

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Parent related molecule:

MMs00260908
ASINEX-ZINC02027866