MMsINC Database Search


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MMsINC code: MMs02787300

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)c(OC)cc1)cccc2

InChI:

InChI=1/C17H16N2O3/c1-3-16(20)18-13-10-11(8-9-14(13)21-2)17-19-12-6-4-5-7-15(12)22-17/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7853 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.16215	SlogP: 3.8519	Reactive groups: 0

Topological Properties
Globularity: 0.0158608	Sterimol/B1: 2.17755	Sterimol/B2: 2.54095	Sterimol/B3: 3.16871
Sterimol/B4: 9.69554	Sterimol/L: 15.182

Surface and Volume Properties
Accessible surface: 562.08	Positive charged surface: 376.129	Negative charged surface: 185.951	Volume: 284.25
Hydrophobic surface: 453.585	Hydrophilic surface: 108.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.