MMsINC Database Search


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MMsINC code: MMs01418236

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1cc(ccc1NC(=O)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C17H14N2O2/c1-11-6-8-14(16(20)10-11)19-17(21)15-9-7-12-4-2-3-5-13(12)18-15/h2-10,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3098 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.2083	SlogP: 3.50112	Reactive groups: 0

Topological Properties
Globularity: 0.0138384	Sterimol/B1: 2.48638	Sterimol/B2: 3.1435	Sterimol/B3: 4.29431
Sterimol/B4: 4.33671	Sterimol/L: 17.0873

Surface and Volume Properties
Accessible surface: 522.989	Positive charged surface: 299.829	Negative charged surface: 218.043	Volume: 266
Hydrophobic surface: 417.744	Hydrophilic surface: 105.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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.