MMsINC Database Search


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MMsINC code: MMs00920384

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1C(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-11(2)14-10-13(17-19-14)15(18)16-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3535 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.87658	SlogP: 2.77047	Reactive groups: 0

Topological Properties
Globularity: 0.0323334	Sterimol/B1: 2.37406	Sterimol/B2: 2.8441	Sterimol/B3: 3.80607
Sterimol/B4: 4.87447	Sterimol/L: 18.1643

Surface and Volume Properties
Accessible surface: 531.557	Positive charged surface: 325.391	Negative charged surface: 206.167	Volume: 263.5
Hydrophobic surface: 407.175	Hydrophilic surface: 124.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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.