MMsINC Database Search


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MMsINC code: MMs01254884

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C16H16N2O2/c1-11-8-15(12(2)18(11)3)16(19)10-20-14-6-4-13(9-17)5-7-14/h4-8H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5857 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.84945	SlogP: 3.13452	Reactive groups: 0

Topological Properties
Globularity: 0.0102683	Sterimol/B1: 2.21857	Sterimol/B2: 2.51189	Sterimol/B3: 2.512
Sterimol/B4: 7.03747	Sterimol/L: 17.336

Surface and Volume Properties
Accessible surface: 531.761	Positive charged surface: 318.665	Negative charged surface: 213.097	Volume: 271.75
Hydrophobic surface: 405.251	Hydrophilic surface: 126.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.