MMsINC Database Search


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MMsINC code: MMs01925176

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3166 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.75697	SlogP: 3.69204	Reactive groups: 0

Topological Properties
Globularity: 0.179393	Sterimol/B1: 3.23455	Sterimol/B2: 3.58587	Sterimol/B3: 4.69648
Sterimol/B4: 7.88751	Sterimol/L: 13.3517

Surface and Volume Properties
Accessible surface: 538.549	Positive charged surface: 325.357	Negative charged surface: 213.192	Volume: 320.75
Hydrophobic surface: 432.197	Hydrophilic surface: 106.352

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

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Ions/Tautomers related molecules: no related molecules available.