MMsINC Database Search


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MMsINC code: MMs00861680

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3036 kcal/mol

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

Topological Properties
Globularity: 0.0912382	Sterimol/B1: 3.33954	Sterimol/B2: 3.60325	Sterimol/B3: 4.26836
Sterimol/B4: 6.61245	Sterimol/L: 15.7677

Surface and Volume Properties
Accessible surface: 536.565	Positive charged surface: 318.161	Negative charged surface: 218.404	Volume: 278.625
Hydrophobic surface: 418.806	Hydrophilic surface: 117.759

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.