MMsINC Database Search


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MMsINC code: MMs02221547

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1N)c1ccccc1C

InChI:

InChI=1/C20H18N2O/c1-14-8-2-3-9-15(14)20(23)22-19-13-7-5-11-17(19)16-10-4-6-12-18(16)21/h2-13H,21H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.459 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.97605	SlogP: 4.49652	Reactive groups: 0

Topological Properties
Globularity: 0.107504	Sterimol/B1: 3.52069	Sterimol/B2: 3.94388	Sterimol/B3: 4.52114
Sterimol/B4: 7.41198	Sterimol/L: 13.1074

Surface and Volume Properties
Accessible surface: 544.303	Positive charged surface: 317.456	Negative charged surface: 225.451	Volume: 306.25
Hydrophobic surface: 492.651	Hydrophilic surface: 51.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.