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MMsINC code: MMs01559818

Type: Neutral
Formula: C₂₀H₂₀N₃O₃+

SMILES:

O1CCN(CC1)C(=O)Cc1[nH+]c2c(n1C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C20H19N3O3/c24-19(22-10-12-26-13-11-22)14-18-21-16-8-4-5-9-17(16)23(18)20(25)15-6-2-1-3-7-15/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4091 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -4.05432	SlogP: 1.54517	Reactive groups: 0

Topological Properties
Globularity: 0.0999153	Sterimol/B1: 2.38512	Sterimol/B2: 3.32703	Sterimol/B3: 3.94423
Sterimol/B4: 9.71229	Sterimol/L: 14.5681

Surface and Volume Properties
Accessible surface: 596.678	Positive charged surface: 411.383	Negative charged surface: 185.295	Volume: 334.625
Hydrophobic surface: 506.283	Hydrophilic surface: 90.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01559819
ENAMINE-ZINC04865274