MMsINC Database Search


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MMsINC code: MMs00345634

Type: Ionized
Formula: C₁₅H₂₃N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O4/c1-12(18)16-13-2-4-15(5-3-13)21-11-14(19)10-17-6-8-20-9-7-17/h2-5,14,19H,6-11H2,1H3,(H,16,18)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1125 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -1.60715	SlogP: -0.7002	Reactive groups: 0

Topological Properties
Globularity: 0.0244765	Sterimol/B1: 3.29953	Sterimol/B2: 3.47084	Sterimol/B3: 3.47355
Sterimol/B4: 4.07113	Sterimol/L: 19.479

Surface and Volume Properties
Accessible surface: 572.288	Positive charged surface: 428.809	Negative charged surface: 143.479	Volume: 292.125
Hydrophobic surface: 449.778	Hydrophilic surface: 122.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00345633
ASINEX-ZINC04510664