MMsINC Database Search


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MMsINC code: MMs00920452

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8991 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.64378	SlogP: 3.06947	Reactive groups: 0

Topological Properties
Globularity: 0.0588565	Sterimol/B1: 2.58366	Sterimol/B2: 3.69535	Sterimol/B3: 3.97403
Sterimol/B4: 4.61198	Sterimol/L: 17.1032

Surface and Volume Properties
Accessible surface: 528.868	Positive charged surface: 322.764	Negative charged surface: 206.103	Volume: 260.125
Hydrophobic surface: 402.654	Hydrophilic surface: 126.214

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.