MMsINC Database Search


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MMsINC code: MMs01110898

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCCCCCOc1ccc(cc1)C#N)c1ccc(cc1)C#N

InChI:

InChI=1/C20H20N2O2/c21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20/h5-12H,1-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3231 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.78892	SlogP: 4.44817	Reactive groups: 0

Topological Properties
Globularity: 0.0065077	Sterimol/B1: 2.37462	Sterimol/B2: 2.37622	Sterimol/B3: 2.98482
Sterimol/B4: 5.13576	Sterimol/L: 24.9216

Surface and Volume Properties
Accessible surface: 654.452	Positive charged surface: 393.475	Negative charged surface: 260.977	Volume: 329.375
Hydrophobic surface: 485.641	Hydrophilic surface: 168.811

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.