MMsINC Database Search


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MMsINC code: MMs00654951

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1C)C(=O)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H18N2O2/c1-9-5-6-13(7-10(9)2)12(4)16-15(18)14-8-11(3)19-17-14/h5-8,12H,1-4H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8477 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.68662	SlogP: 3.18636	Reactive groups: 0

Topological Properties
Globularity: 0.0686181	Sterimol/B1: 2.53177	Sterimol/B2: 3.80272	Sterimol/B3: 3.94937
Sterimol/B4: 6.19111	Sterimol/L: 16.088

Surface and Volume Properties
Accessible surface: 522.563	Positive charged surface: 293.113	Negative charged surface: 229.451	Volume: 260.125
Hydrophobic surface: 432.71	Hydrophilic surface: 89.853

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.