MMsINC Database Search


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MMsINC code: MMs02470731

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NC(CN1C(=O)CCc1ccccc1)C(OC)=O

InChI:

InChI=1/C14H16N2O4/c1-20-13(18)11-9-16(14(19)15-11)12(17)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.949 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.15395	SlogP: 0.71257	Reactive groups: 0

Topological Properties
Globularity: 0.0636499	Sterimol/B1: 3.04821	Sterimol/B2: 3.57276	Sterimol/B3: 4.16884
Sterimol/B4: 4.55031	Sterimol/L: 17.4151

Surface and Volume Properties
Accessible surface: 519.568	Positive charged surface: 349.858	Negative charged surface: 169.71	Volume: 257.5
Hydrophobic surface: 381.776	Hydrophilic surface: 137.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.