MMsINC Database Search


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MMsINC code: MMs02751671

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(nc2c1cc(cc2)CC)-c1ccccc1

InChI:

InChI=1/C24H20N2O/c1-2-17-13-14-22-20(15-17)21(24(27)25-19-11-7-4-8-12-19)16-23(26-22)18-9-5-3-6-10-18/h3-16H,2H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.079 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -7.32773	SlogP: 5.71647	Reactive groups: 0

Topological Properties
Globularity: 0.0259356	Sterimol/B1: 2.03135	Sterimol/B2: 2.07767	Sterimol/B3: 3.466
Sterimol/B4: 11.9284	Sterimol/L: 15.8782

Surface and Volume Properties
Accessible surface: 641.941	Positive charged surface: 351.103	Negative charged surface: 280.48	Volume: 355.875
Hydrophobic surface: 570.486	Hydrophilic surface: 71.455

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.