MMsINC Database Search


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MMsINC code: MMs02945922

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

O(CC#C)c1ccc(OC)cc1\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C20H14N2O2/c1-3-10-24-20-9-8-19(23-2)12-17(20)11-18(14-22)16-6-4-15(13-21)5-7-16/h1,4-9,11-12H,10H2,2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.091 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.38946	SlogP: 3.64308	Reactive groups: 0

Topological Properties
Globularity: 0.0620148	Sterimol/B1: 2.53994	Sterimol/B2: 3.62739	Sterimol/B3: 3.84968
Sterimol/B4: 11.022	Sterimol/L: 16.7669

Surface and Volume Properties
Accessible surface: 608.416	Positive charged surface: 325.401	Negative charged surface: 283.015	Volume: 313.125
Hydrophobic surface: 435.511	Hydrophilic surface: 172.905

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.