MMsINC Database Search


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MMsINC code: MMs00920386

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1C(C)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-10(2)14-9-13(17-19-14)15(18)16-11(3)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4429 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.14232	SlogP: 3.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0625878	Sterimol/B1: 2.46746	Sterimol/B2: 2.90076	Sterimol/B3: 4.42668
Sterimol/B4: 5.68548	Sterimol/L: 16.0279

Surface and Volume Properties
Accessible surface: 523.157	Positive charged surface: 306.376	Negative charged surface: 216.781	Volume: 261.625
Hydrophobic surface: 392.443	Hydrophilic surface: 130.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.