MMsINC Database Search


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MMsINC code: MMs00280225

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CCNC(=O)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C15H16N2O3/c1-20-10-9-16-14(18)15(19)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8276 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.78006	SlogP: 1.5409	Reactive groups: 0

Topological Properties
Globularity: 0.0422284	Sterimol/B1: 2.55044	Sterimol/B2: 4.35646	Sterimol/B3: 4.67126
Sterimol/B4: 5.4334	Sterimol/L: 16.7058

Surface and Volume Properties
Accessible surface: 530.011	Positive charged surface: 347.661	Negative charged surface: 171.498	Volume: 263
Hydrophobic surface: 432.26	Hydrophilic surface: 97.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.