MMsINC Database Search


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MMsINC code: MMs00315693

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CCOc1ccccc1)c1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C18H14N2O2/c19-13-16(14-20)12-15-6-8-18(9-7-15)22-11-10-21-17-4-2-1-3-5-17/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2609 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.52369	SlogP: 3.57497	Reactive groups: 0

Topological Properties
Globularity: 0.0378432	Sterimol/B1: 2.983	Sterimol/B2: 3.37415	Sterimol/B3: 4.11503
Sterimol/B4: 4.509	Sterimol/L: 20.049

Surface and Volume Properties
Accessible surface: 575.135	Positive charged surface: 317.848	Negative charged surface: 257.288	Volume: 287.75
Hydrophobic surface: 422.568	Hydrophilic surface: 152.567

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.