MMsINC Database Search


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MMsINC code: MMs01110929

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(CCOc1ccc(cc1)C)c1ccccc1C=C(C#N)C#N

InChI:

InChI=1/C19H16N2O2/c1-15-6-8-18(9-7-15)22-10-11-23-19-5-3-2-4-17(19)12-16(13-20)14-21/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5228 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.99761	SlogP: 3.88339	Reactive groups: 0

Topological Properties
Globularity: 0.0489233	Sterimol/B1: 3.3219	Sterimol/B2: 3.78901	Sterimol/B3: 5.40977
Sterimol/B4: 6.30297	Sterimol/L: 16.8963

Surface and Volume Properties
Accessible surface: 600.023	Positive charged surface: 338.909	Negative charged surface: 261.114	Volume: 305.25
Hydrophobic surface: 452.908	Hydrophilic surface: 147.115

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.