MMsINC Database Search


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MMsINC code: MMs00195656

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(nc2c1cc(cc2C)C)-c1ccccc1

InChI:

InChI=1/C24H20N2O/c1-16-13-17(2)23-20(14-16)21(24(27)25-19-11-7-4-8-12-19)15-22(26-23)18-9-5-3-6-10-18/h3-15H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.224 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.97298	SlogP: 5.77094	Reactive groups: 0

Topological Properties
Globularity: 0.0163094	Sterimol/B1: 2.2253	Sterimol/B2: 2.50067	Sterimol/B3: 2.99665
Sterimol/B4: 12.1454	Sterimol/L: 16.4856

Surface and Volume Properties
Accessible surface: 637.024	Positive charged surface: 345.814	Negative charged surface: 280.308	Volume: 356.25
Hydrophobic surface: 591.805	Hydrophilic surface: 45.219

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.