MMsINC Database Search


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MMsINC code: MMs03258404

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC(=O)N1CCCCC1)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H20N2O2/c21-14-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24-15-20(23)22-12-2-1-3-13-22/h4-11H,1-3,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5559 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.0333	SlogP: 3.61658	Reactive groups: 0

Topological Properties
Globularity: 0.0140886	Sterimol/B1: 2.56058	Sterimol/B2: 2.97414	Sterimol/B3: 3.16478
Sterimol/B4: 6.43512	Sterimol/L: 20.5968

Surface and Volume Properties
Accessible surface: 597.852	Positive charged surface: 355.759	Negative charged surface: 231.022	Volume: 321.375
Hydrophobic surface: 478.874	Hydrophilic surface: 118.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.