MMsINC Database Search


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MMsINC code: MMs00066042

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O1c2c(-c3c(C1=O)c(nc(c3)CCC)NC(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2634 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.98451	SlogP: 3.19207	Reactive groups: 0

Topological Properties
Globularity: 0.0309984	Sterimol/B1: 2.41992	Sterimol/B2: 2.62658	Sterimol/B3: 3.39237
Sterimol/B4: 9.61745	Sterimol/L: 14.1899

Surface and Volume Properties
Accessible surface: 527.357	Positive charged surface: 317.181	Negative charged surface: 199.307	Volume: 280
Hydrophobic surface: 401.386	Hydrophilic surface: 125.971

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.