MMsINC Database Search


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MMsINC code: MMs00281225

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O/c23-20(22-15-19-8-4-5-13-21-19)14-16-9-11-18(12-10-16)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9209 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.68154	SlogP: 3.87387	Reactive groups: 0

Topological Properties
Globularity: 0.025805	Sterimol/B1: 2.47811	Sterimol/B2: 3.60918	Sterimol/B3: 3.84811
Sterimol/B4: 4.17885	Sterimol/L: 20.4227

Surface and Volume Properties
Accessible surface: 592.522	Positive charged surface: 346.745	Negative charged surface: 234.707	Volume: 307.875
Hydrophobic surface: 531.483	Hydrophilic surface: 61.039

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.