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MMsINC code: MMs00275635

Type: Ionized
Formula: C₁₃H₁₇N₂O₃+

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)C[NH2+]CCO

InChI:

InChI=1/C13H16N2O3/c1-18-11-3-2-9-6-10(8-14-4-5-16)13(17)15-12(9)7-11/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3413 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -1.81517	SlogP: -0.4136	Reactive groups: 0

Topological Properties
Globularity: 0.0251536	Sterimol/B1: 2.87674	Sterimol/B2: 3.41183	Sterimol/B3: 3.50706
Sterimol/B4: 4.46392	Sterimol/L: 16.8756

Surface and Volume Properties
Accessible surface: 479.936	Positive charged surface: 376.411	Negative charged surface: 103.524	Volume: 242.625
Hydrophobic surface: 342.914	Hydrophilic surface: 137.022

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:

MMs00275634
ASINEX-ZINC02597380