MMsINC Database Search


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MMsINC code: MMs01966150

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccccc1NC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H16N2O3/c20-15-9-5-4-8-13(15)18-14-10-16(21)19(17(14)22)11-12-6-2-1-3-7-12/h1-9,14,18,20H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8132 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.07194	SlogP: 2.3982	Reactive groups: 0

Topological Properties
Globularity: 0.0716157	Sterimol/B1: 3.1556	Sterimol/B2: 3.38904	Sterimol/B3: 4.16811
Sterimol/B4: 6.28927	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 528.487	Positive charged surface: 309.3	Negative charged surface: 219.188	Volume: 279.5
Hydrophobic surface: 406.613	Hydrophilic surface: 121.874

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.