MMsINC Database Search


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MMsINC code: MMs00108737

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H18N2O/c21-13-17-8-11-20(12-18(17)14-22)23-19-9-6-16(7-10-19)15-4-2-1-3-5-15/h6-12,15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3672 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -6.81743	SlogP: 5.26997	Reactive groups: 0

Topological Properties
Globularity: 0.0775528	Sterimol/B1: 3.48796	Sterimol/B2: 4.16355	Sterimol/B3: 5.0696
Sterimol/B4: 5.10994	Sterimol/L: 17.7846

Surface and Volume Properties
Accessible surface: 569.815	Positive charged surface: 341.88	Negative charged surface: 227.935	Volume: 310.625
Hydrophobic surface: 427.593	Hydrophilic surface: 142.222

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.