MMsINC Database Search


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MMsINC code: MMs02763416

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7321 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.58803	SlogP: 4.11904	Reactive groups: 0

Topological Properties
Globularity: 0.0276269	Sterimol/B1: 2.59971	Sterimol/B2: 2.97163	Sterimol/B3: 3.41683
Sterimol/B4: 9.52926	Sterimol/L: 14.8625

Surface and Volume Properties
Accessible surface: 550.014	Positive charged surface: 329.885	Negative charged surface: 220.129	Volume: 306
Hydrophobic surface: 513.134	Hydrophilic surface: 36.88

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.