MMsINC Database Search


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MMsINC code: MMs01754431

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-2-22-14-10-8-13(9-11-14)17(12-6-4-3-5-7-12)15(20)18-16(21)19-17/h3-11H,2H2,1H3,(H2,18,19,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3558 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.05387	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.142993	Sterimol/B1: 3.64394	Sterimol/B2: 4.6213	Sterimol/B3: 4.67625
Sterimol/B4: 6.20344	Sterimol/L: 13.9644

Surface and Volume Properties
Accessible surface: 526.532	Positive charged surface: 301.674	Negative charged surface: 224.858	Volume: 280.625
Hydrophobic surface: 368.086	Hydrophilic surface: 158.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.