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MMsINC code: MMs00411679

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H22N2O3/c21-13-16-1-3-17(4-2-16)18-5-7-20(8-6-18)25-15-19(23)14-22-9-11-24-12-10-22/h1-8,19,23H,9-12,14-15H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.105 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.17501	SlogP: 0.880084	Reactive groups: 0

Topological Properties
Globularity: 0.0295022	Sterimol/B1: 2.43525	Sterimol/B2: 2.60807	Sterimol/B3: 4.04144
Sterimol/B4: 5.04282	Sterimol/L: 22.2374

Surface and Volume Properties
Accessible surface: 642.974	Positive charged surface: 443.917	Negative charged surface: 194.924	Volume: 341.625
Hydrophobic surface: 494.382	Hydrophilic surface: 148.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00411678
ASINEX-ZINC04951913