MMsINC Database Search


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MMsINC code: MMs00601321

Type: Neutral
Formula: C₂₁H₁₄N₂O

SMILES:

O(c1cc(ccc1-c1ccccc1)C)c1cc(C#N)c(cc1)C#N

InChI:

InChI=1/C21H14N2O/c1-15-7-10-20(16-5-3-2-4-6-16)21(11-15)24-19-9-8-17(13-22)18(12-19)14-23/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3668 kcal/mol

Physical Properties
Molecular Weight: 310.356 g/mol	logS: -6.76975	SlogP: 5.19769	Reactive groups: 0

Topological Properties
Globularity: 0.125483	Sterimol/B1: 2.29161	Sterimol/B2: 4.38541	Sterimol/B3: 4.51696
Sterimol/B4: 8.8063	Sterimol/L: 15.6832

Surface and Volume Properties
Accessible surface: 577.309	Positive charged surface: 296.474	Negative charged surface: 276.909	Volume: 313.875
Hydrophobic surface: 432.179	Hydrophilic surface: 145.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.