MMsINC Database Search


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MMsINC code: MMs02178366

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(C(=O)Cc1cc(CC(OCC)=O)c(N)cc1N)CC

InChI:

InChI=1/C14H20N2O4/c1-3-19-13(17)6-9-5-10(7-14(18)20-4-2)12(16)8-11(9)15/h5,8H,3-4,6-7,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1279 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.36746	SlogP: 1.06214	Reactive groups: 1

Topological Properties
Globularity: 0.052567	Sterimol/B1: 2.48514	Sterimol/B2: 3.30611	Sterimol/B3: 3.62028
Sterimol/B4: 7.0561	Sterimol/L: 17.8006

Surface and Volume Properties
Accessible surface: 562.668	Positive charged surface: 413.652	Negative charged surface: 149.016	Volume: 273.625
Hydrophobic surface: 352.844	Hydrophilic surface: 209.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.