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MMsINC code: MMs00297946

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O(C)c1ccccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3/p+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1192 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.95413	SlogP: 2.02247	Reactive groups: 0

Topological Properties
Globularity: 0.142099	Sterimol/B1: 2.44771	Sterimol/B2: 5.31802	Sterimol/B3: 5.35843
Sterimol/B4: 6.67456	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 593.758	Positive charged surface: 425.475	Negative charged surface: 163.25	Volume: 329.75
Hydrophobic surface: 528.428	Hydrophilic surface: 65.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00297945
ASINEX-ZINC04038871