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MMsINC code: MMs00258273

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCC[NH2+]CC)cccc2

InChI:

InChI=1/C17H21N3O3/c1-3-11-20-13-8-6-5-7-12(13)15(21)14(17(20)23)16(22)19-10-9-18-4-2/h3,5-8,18,21H,1,4,9-11H2,2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8182 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -2.53143	SlogP: 0.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0369758	Sterimol/B1: 2.88709	Sterimol/B2: 3.75828	Sterimol/B3: 5.13555
Sterimol/B4: 6.13928	Sterimol/L: 17.7671

Surface and Volume Properties
Accessible surface: 594.272	Positive charged surface: 415.958	Negative charged surface: 178.314	Volume: 314.75
Hydrophobic surface: 400.417	Hydrophilic surface: 193.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00258272
ASINEX-ZINC01811610