MMsINC Database Search


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MMsINC code: MMs00072770

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1cccnc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6191 kcal/mol

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

Topological Properties
Globularity: 0.0384516	Sterimol/B1: 2.89137	Sterimol/B2: 4.18006	Sterimol/B3: 4.97244
Sterimol/B4: 5.1366	Sterimol/L: 19.1622

Surface and Volume Properties
Accessible surface: 614.065	Positive charged surface: 440.207	Negative charged surface: 173.857	Volume: 337.75
Hydrophobic surface: 531.199	Hydrophilic surface: 82.866

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:

MMs00072769
ASINEX-ZINC00088098