MMsINC Database Search


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MMsINC code: MMs01591317

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C(C)C)c1c(cccc1OC)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C18H18N2O2/c1-13(2)22-18-14(7-6-9-17(18)21-3)11-15(12-19)16-8-4-5-10-20-16/h4-11,13H,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.001 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.66908	SlogP: 3.94158	Reactive groups: 0

Topological Properties
Globularity: 0.0599262	Sterimol/B1: 2.09085	Sterimol/B2: 3.50243	Sterimol/B3: 3.68433
Sterimol/B4: 8.81873	Sterimol/L: 15.8194

Surface and Volume Properties
Accessible surface: 543.312	Positive charged surface: 356.438	Negative charged surface: 186.874	Volume: 297.125
Hydrophobic surface: 440.376	Hydrophilic surface: 102.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.