MMsINC Database Search


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MMsINC code: MMs02815103

Type: Neutral
Formula: C₁₄H₂₁N₃O₅

SMILES:

O(Cc1c([O-])c([nH+]cc1COC(=O)NCC)C)C(=O)NCC

InChI:

InChI=1/C14H21N3O5/c1-4-15-13(19)21-7-10-6-17-9(3)12(18)11(10)8-22-14(20)16-5-2/h6,18H,4-5,7-8H2,1-3H3,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.09015 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -1.41456	SlogP: 1.97792	Reactive groups: 0

Topological Properties
Globularity: 0.0580084	Sterimol/B1: 2.79029	Sterimol/B2: 3.65923	Sterimol/B3: 3.94663
Sterimol/B4: 9.66777	Sterimol/L: 16.1456

Surface and Volume Properties
Accessible surface: 604.382	Positive charged surface: 436.939	Negative charged surface: 167.443	Volume: 292.5
Hydrophobic surface: 357.67	Hydrophilic surface: 246.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	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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Ions/Tautomers related molecules: no related molecules available.