MMsINC Database Search


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MMsINC code: MMs00178145

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-14-6-8-16(9-7-14)19-12-18(21-24-19)20(23)22-11-10-15-4-2-3-5-17(15)13-22/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.845 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.04516	SlogP: 4.11489	Reactive groups: 0

Topological Properties
Globularity: 0.0314205	Sterimol/B1: 2.69414	Sterimol/B2: 4.115	Sterimol/B3: 4.69252
Sterimol/B4: 5.3174	Sterimol/L: 17.8261

Surface and Volume Properties
Accessible surface: 586.363	Positive charged surface: 340.531	Negative charged surface: 245.832	Volume: 309.75
Hydrophobic surface: 528.828	Hydrophilic surface: 57.535

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.