MMsINC Database Search


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MMsINC code: MMs00106751

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1CC(CC(=O)C1=CNc1ncccc1)(C)C

InChI:

InChI=1/C14H16N2O2/c1-14(2)7-11(17)10(12(18)8-14)9-16-13-5-3-4-6-15-13/h3-6,9H,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7569 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.32421	SlogP: 2.3356	Reactive groups: 1

Topological Properties
Globularity: 0.0536503	Sterimol/B1: 2.0502	Sterimol/B2: 3.6665	Sterimol/B3: 4.28201
Sterimol/B4: 4.83722	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 469.589	Positive charged surface: 279.179	Negative charged surface: 190.41	Volume: 240.75
Hydrophobic surface: 335.174	Hydrophilic surface: 134.415

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.