MMsINC Database Search


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MMsINC code: MMs00117376

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O2/c1-16-4-6-18(7-5-16)24-15-19(23)22-11-9-21(10-12-22)14-17-3-2-8-20-13-17/h2-8,13H,9-12,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8837 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -2.50786	SlogP: 0.96252	Reactive groups: 0

Topological Properties
Globularity: 0.0347251	Sterimol/B1: 3.29891	Sterimol/B2: 3.47026	Sterimol/B3: 3.56783
Sterimol/B4: 7.19516	Sterimol/L: 18.6953

Surface and Volume Properties
Accessible surface: 625.297	Positive charged surface: 451.371	Negative charged surface: 173.926	Volume: 335.25
Hydrophobic surface: 543.051	Hydrophilic surface: 82.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00117375
ASINEX-ZINC00317087