MMsINC Database Search


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MMsINC code: MMs01616173

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1ccccc1\C=C\c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C24H22N2O/c1-27-23-14-8-5-11-20(23)15-16-24-25-21-12-6-7-13-22(21)26(24)18-17-19-9-3-2-4-10-19/h2-16H,17-18H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.789 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.65744	SlogP: 5.72437	Reactive groups: 0

Topological Properties
Globularity: 0.0169652	Sterimol/B1: 2.40067	Sterimol/B2: 3.08045	Sterimol/B3: 6.70174
Sterimol/B4: 7.76396	Sterimol/L: 16.3595

Surface and Volume Properties
Accessible surface: 657.1	Positive charged surface: 391.062	Negative charged surface: 266.037	Volume: 368.125
Hydrophobic surface: 633.643	Hydrophilic surface: 23.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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.