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MMsINC code: MMs00402968

Type: Ionized
Formula: C₂₀H₂₆N₃O₃+

SMILES:

o1cccc1CNC(=O)C[NH+]1CCC(NC(=O)c2ccccc2C)CC1

InChI:

InChI=1/C20H25N3O3/c1-15-5-2-3-7-18(15)20(25)22-16-8-10-23(11-9-16)14-19(24)21-13-17-6-4-12-26-17/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7327 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.12285	SlogP: 0.94792	Reactive groups: 0

Topological Properties
Globularity: 0.055219	Sterimol/B1: 2.47731	Sterimol/B2: 3.20048	Sterimol/B3: 5.50409
Sterimol/B4: 5.64775	Sterimol/L: 20.7586

Surface and Volume Properties
Accessible surface: 671.514	Positive charged surface: 437.687	Negative charged surface: 233.827	Volume: 357.5
Hydrophobic surface: 564.206	Hydrophilic surface: 107.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402967
ASINEX-ZINC04909280