MMsINC Database Search


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MMsINC code: MMs01934794

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1ccccc1\C=C\c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C24H22N2O/c1-18(19-10-4-3-5-11-19)26-22-14-8-7-13-21(22)25-24(26)17-16-20-12-6-9-15-23(20)27-2/h3-18H,1-2H3/b17-16+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.653 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.92318	SlogP: 5.9201	Reactive groups: 0

Topological Properties
Globularity: 0.10037	Sterimol/B1: 2.17981	Sterimol/B2: 4.94173	Sterimol/B3: 6.14016
Sterimol/B4: 7.21601	Sterimol/L: 15.4604

Surface and Volume Properties
Accessible surface: 629.46	Positive charged surface: 388.174	Negative charged surface: 241.285	Volume: 366.875
Hydrophobic surface: 590.825	Hydrophilic surface: 38.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.