MMsINC Database Search


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MMsINC code: MMs01263004

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1cc(ccc1)\C=C(/C(=O)Nc1ccc(cc1)C(CC)C)\C#N

InChI:

InChI=1/C20H20N2O2/c1-3-14(2)16-7-9-18(10-8-16)22-20(24)17(13-21)11-15-5-4-6-19(23)12-15/h4-12,14,23H,3H2,1-2H3,(H,22,24)/b17-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4156 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.90528	SlogP: 4.45138	Reactive groups: 0

Topological Properties
Globularity: 0.0252554	Sterimol/B1: 2.64398	Sterimol/B2: 3.92449	Sterimol/B3: 4.66707
Sterimol/B4: 4.69869	Sterimol/L: 19.5835

Surface and Volume Properties
Accessible surface: 606.602	Positive charged surface: 355.318	Negative charged surface: 251.285	Volume: 323
Hydrophobic surface: 422.796	Hydrophilic surface: 183.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.