MMsINC Database Search


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MMsINC code: MMs02277451

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

Oc1cc2cc(ncc2cc1O)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H14N2O3/c20-15-7-12-6-14(18-10-13(12)8-16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2408 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.34767	SlogP: 2.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0373677	Sterimol/B1: 2.97694	Sterimol/B2: 3.61626	Sterimol/B3: 3.6267
Sterimol/B4: 5.55749	Sterimol/L: 17.1049

Surface and Volume Properties
Accessible surface: 544.376	Positive charged surface: 324.87	Negative charged surface: 208.41	Volume: 273.5
Hydrophobic surface: 381.635	Hydrophilic surface: 162.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.