MMsINC Database Search


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MMsINC code: MMs00081597

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H23N3O3/c1-3-22-16(21)19-10-8-18(9-11-19)12-15(20)17-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1176 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.55384	SlogP: 0.29052	Reactive groups: 0

Topological Properties
Globularity: 0.0470235	Sterimol/B1: 2.00938	Sterimol/B2: 3.32341	Sterimol/B3: 4.09945
Sterimol/B4: 7.47617	Sterimol/L: 19.2228

Surface and Volume Properties
Accessible surface: 606.372	Positive charged surface: 447.247	Negative charged surface: 159.125	Volume: 309.25
Hydrophobic surface: 485.421	Hydrophilic surface: 120.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00081596
ASINEX-ZINC00140285