MMsINC Database Search


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MMsINC code: MMs01277366

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H20N2O/c1-12-9-13(2)19(14(3)10-12)22-20(23)17-11-15(4)21-18-8-6-5-7-16(17)18/h5-11H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.997 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.05166	SlogP: 4.72078	Reactive groups: 0

Topological Properties
Globularity: 0.0878587	Sterimol/B1: 3.73805	Sterimol/B2: 4.48943	Sterimol/B3: 4.80782
Sterimol/B4: 5.9202	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 573.953	Positive charged surface: 341.984	Negative charged surface: 226.261	Volume: 312.5
Hydrophobic surface: 540.681	Hydrophilic surface: 33.272

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.