MMsINC Database Search


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MMsINC code: MMs00016823

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O1C2=CC(=O)c3c(C2=Nc2c1cc(N(CC)CC)cc2)cccc3

InChI:

InChI=1/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1169 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.7348	SlogP: 4.1262	Reactive groups: 1

Topological Properties
Globularity: 0.027356	Sterimol/B1: 2.14434	Sterimol/B2: 2.60418	Sterimol/B3: 4.32761
Sterimol/B4: 6.53689	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 553.592	Positive charged surface: 341.073	Negative charged surface: 212.519	Volume: 310.375
Hydrophobic surface: 442.207	Hydrophilic surface: 111.385

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.