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MMsINC code: MMs00333805

Type: Ionized
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2)c(N2CC[NH+](CC2)C)cc1)C

InChI:

InChI=1/C20H23N3O3/c1-22-10-12-23(13-11-22)18-9-8-16(20(25)26-2)14-17(18)21-19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.35 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -3.68635	SlogP: 1.0602	Reactive groups: 0

Topological Properties
Globularity: 0.0703937	Sterimol/B1: 2.32189	Sterimol/B2: 3.45777	Sterimol/B3: 3.55031
Sterimol/B4: 9.76303	Sterimol/L: 16.093

Surface and Volume Properties
Accessible surface: 620.787	Positive charged surface: 456.838	Negative charged surface: 163.949	Volume: 353.25
Hydrophobic surface: 493.159	Hydrophilic surface: 127.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00333804
ASINEX-ZINC04412466