MMsINC Database Search


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MMsINC code: MMs00088837

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1cc(nc2c1cccc2)N(C)C

InChI:

InChI=1/C17H22N4O2/c1-20(2)16-11-15(13-5-3-4-6-14(13)18-16)19-17(22)12-21-7-9-23-10-8-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7834 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.57916	SlogP: 0.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0474842	Sterimol/B1: 2.49347	Sterimol/B2: 3.00311	Sterimol/B3: 4.30689
Sterimol/B4: 9.93202	Sterimol/L: 15.7136

Surface and Volume Properties
Accessible surface: 582.15	Positive charged surface: 466.642	Negative charged surface: 110.39	Volume: 316
Hydrophobic surface: 501.03	Hydrophilic surface: 81.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00088836
ASINEX-ZINC00191359