MMsINC Database Search


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MMsINC code: MMs02286427

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C)c1cc2c3CC(=O)Nc4c(-c3[nH]c2cc1)cccc4

InChI:

InChI=1/C17H14N2O2/c1-21-10-6-7-15-12(8-10)13-9-16(20)18-14-5-3-2-4-11(14)17(13)19-15/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4399 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.5063	SlogP: 3.33807	Reactive groups: 0

Topological Properties
Globularity: 0.0310922	Sterimol/B1: 2.95626	Sterimol/B2: 3.00844	Sterimol/B3: 4.43507
Sterimol/B4: 5.06553	Sterimol/L: 16.0332

Surface and Volume Properties
Accessible surface: 490.85	Positive charged surface: 305.069	Negative charged surface: 179.84	Volume: 262.5
Hydrophobic surface: 391.314	Hydrophilic surface: 99.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.