MMsINC Database Search


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MMsINC code: MMs00526423

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1c(cccc1C)C(=O)NCc1ncccc1

InChI:

InChI=1/C14H14N2O2/c1-10-5-4-7-12(13(10)17)14(18)16-9-11-6-2-3-8-15-11/h2-8,17H,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8055 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.99221	SlogP: 2.29202	Reactive groups: 0

Topological Properties
Globularity: 0.0486653	Sterimol/B1: 3.40198	Sterimol/B2: 3.68844	Sterimol/B3: 3.86137
Sterimol/B4: 4.96611	Sterimol/L: 15.4519

Surface and Volume Properties
Accessible surface: 482.338	Positive charged surface: 306.919	Negative charged surface: 175.419	Volume: 236.875
Hydrophobic surface: 393.013	Hydrophilic surface: 89.325

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.