MMsINC Database Search


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MMsINC code: MMs00650874

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H20N2O/c1-17-11-13-18(14-12-17)16-25-24(27)21-15-23(19-7-3-2-4-8-19)26-22-10-6-5-9-20(21)22/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4015 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.75655	SlogP: 5.40662	Reactive groups: 0

Topological Properties
Globularity: 0.0368044	Sterimol/B1: 3.51634	Sterimol/B2: 3.84137	Sterimol/B3: 6.63927
Sterimol/B4: 7.37131	Sterimol/L: 17.0506

Surface and Volume Properties
Accessible surface: 653.164	Positive charged surface: 357.822	Negative charged surface: 285.142	Volume: 357.25
Hydrophobic surface: 594.659	Hydrophilic surface: 58.505

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.