MMsINC Database Search


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MMsINC code: MMs03149405

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC=1CC(CC(=O)C=1\C=N/CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-19-12-16(15-6-2-1-3-7-15)13-20(24)18(19)14-21-11-9-17-8-4-5-10-22-17/h1-8,10,14,16,23H,9,11-13H2/b21-14+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10483e+08 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -2.57946	SlogP: 3.65367	Reactive groups: 1

Topological Properties
Globularity: 0.0465526	Sterimol/B1: 3.15077	Sterimol/B2: 3.58745	Sterimol/B3: 3.66328
Sterimol/B4: 5.01413	Sterimol/L: 20.6197

Surface and Volume Properties
Accessible surface: 612.013	Positive charged surface: 388.483	Negative charged surface: 223.53	Volume: 321.875
Hydrophobic surface: 515.691	Hydrophilic surface: 96.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.