MMsINC Database Search


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MMsINC code: MMs03197968

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O1c2c(cccc2)C(CC1=O)CC(=O)NCc1cccnc1

InChI:

InChI=1/C17H16N2O3/c20-16(19-11-12-4-3-7-18-10-12)8-13-9-17(21)22-15-6-2-1-5-14(13)15/h1-7,10,13H,8-9,11H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2227 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.64738	SlogP: 2.4472	Reactive groups: 0

Topological Properties
Globularity: 0.0514978	Sterimol/B1: 2.55035	Sterimol/B2: 3.48099	Sterimol/B3: 3.81257
Sterimol/B4: 7.66854	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 543.132	Positive charged surface: 342.07	Negative charged surface: 201.062	Volume: 278.375
Hydrophobic surface: 418.095	Hydrophilic surface: 125.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.