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MMsINC code: MMs00281232

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

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

InChI:

InChI=1/C17H23N3O3/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/h5-8,18,21H,3-4,9-11H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0639 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.56418	SlogP: 0.4118	Reactive groups: 0

Topological Properties
Globularity: 0.0326453	Sterimol/B1: 2.22128	Sterimol/B2: 3.28692	Sterimol/B3: 3.38754
Sterimol/B4: 9.36573	Sterimol/L: 17.6703

Surface and Volume Properties
Accessible surface: 599.979	Positive charged surface: 438.09	Negative charged surface: 161.889	Volume: 317.625
Hydrophobic surface: 434.733	Hydrophilic surface: 165.246

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:

MMs00281231
ASINEX-ZINC02921967