MMsINC Database Search


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MMsINC code: MMs00178139

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.23 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.30289	SlogP: 4.24299	Reactive groups: 0

Topological Properties
Globularity: 0.0110831	Sterimol/B1: 2.91219	Sterimol/B2: 3.07348	Sterimol/B3: 4.7396
Sterimol/B4: 5.02674	Sterimol/L: 18.5525

Surface and Volume Properties
Accessible surface: 569.246	Positive charged surface: 339.685	Negative charged surface: 229.562	Volume: 309.5
Hydrophobic surface: 523.408	Hydrophilic surface: 45.838

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.