MMsINC Database Search


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MMsINC code: MMs02738260

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)cc1

InChI:

InChI=1/C17H16N2O3/c20-15-8-6-13(7-9-15)18-17(22)12-10-16(21)19(11-12)14-4-2-1-3-5-14/h1-9,12,20H,10-11H2,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.9027	SlogP: 2.3838	Reactive groups: 0

Topological Properties
Globularity: 0.083681	Sterimol/B1: 2.64921	Sterimol/B2: 3.60977	Sterimol/B3: 4.13085
Sterimol/B4: 6.71408	Sterimol/L: 15.7799

Surface and Volume Properties
Accessible surface: 535.559	Positive charged surface: 318.058	Negative charged surface: 217.502	Volume: 280
Hydrophobic surface: 418.217	Hydrophilic surface: 117.342

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.