MMsINC Database Search


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MMsINC code: MMs02676790

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

ON(C(C)(C)C)CC(C#N)c1ccccc1

InChI:

InChI=1/C13H18N2O/c1-13(2,3)15(16)10-12(9-14)11-7-5-4-6-8-11/h4-8,12,16H,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6509 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.2238	SlogP: 2.78348	Reactive groups: 0

Topological Properties
Globularity: 0.157457	Sterimol/B1: 2.29749	Sterimol/B2: 3.77256	Sterimol/B3: 5.28365
Sterimol/B4: 5.44537	Sterimol/L: 13.3472

Surface and Volume Properties
Accessible surface: 448.534	Positive charged surface: 263.826	Negative charged surface: 184.708	Volume: 233.625
Hydrophobic surface: 318.862	Hydrophilic surface: 129.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.