MMsINC Database Search


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MMsINC code: MMs00018206

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CC#N

InChI:

InChI=1/C15H20N2O2/c1-15(2,3)19-14(18)17-13(9-10-16)11-12-7-5-4-6-8-12/h4-8,13H,9,11H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0019 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.91022	SlogP: 3.03605	Reactive groups: 0

Topological Properties
Globularity: 0.137296	Sterimol/B1: 3.29347	Sterimol/B2: 3.86043	Sterimol/B3: 4.96921
Sterimol/B4: 5.54244	Sterimol/L: 12.4751

Surface and Volume Properties
Accessible surface: 514.11	Positive charged surface: 329.185	Negative charged surface: 184.926	Volume: 270.5
Hydrophobic surface: 378.662	Hydrophilic surface: 135.448

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.