MMsINC Database Search


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MMsINC code: MMs00872824

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1CCOC1(Cc1c2c(n(c1)CCC#N)cccc2)C

InChI:

InChI=1/C16H18N2O2/c1-16(19-9-10-20-16)11-13-12-18(8-4-7-17)15-6-3-2-5-14(13)15/h2-3,5-6,12H,4,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8792 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.6804	SlogP: 3.12685	Reactive groups: 0

Topological Properties
Globularity: 0.172511	Sterimol/B1: 2.70613	Sterimol/B2: 3.62291	Sterimol/B3: 5.17329
Sterimol/B4: 6.74743	Sterimol/L: 14.3484

Surface and Volume Properties
Accessible surface: 504.056	Positive charged surface: 351.194	Negative charged surface: 150.318	Volume: 273.375
Hydrophobic surface: 384.956	Hydrophilic surface: 119.1

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.