MMsINC Database Search


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MMsINC code: MMs02809066

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c20-15-9-5-4-8-14(15)18-17(22)12-10-16(21)19(11-12)13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.294 kcal/mol

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

Topological Properties
Globularity: 0.0533924	Sterimol/B1: 3.18214	Sterimol/B2: 3.53353	Sterimol/B3: 3.56783
Sterimol/B4: 4.98202	Sterimol/L: 17.2689

Surface and Volume Properties
Accessible surface: 532.769	Positive charged surface: 316.711	Negative charged surface: 216.059	Volume: 279.375
Hydrophobic surface: 416.839	Hydrophilic surface: 115.93

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.