MMsINC Database Search


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MMsINC code: MMs02838372

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\Cc2cccnc2)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O2/c1-3-27-20-10-11-23-21(13-20)22(26-16-18-5-4-12-25-15-18)14-24(28-23)19-8-6-17(2)7-9-19/h4-15H,3,16H2,1-2H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.133 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -6.00453	SlogP: 5.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0524305	Sterimol/B1: 3.31366	Sterimol/B2: 3.95885	Sterimol/B3: 4.06544
Sterimol/B4: 10.21	Sterimol/L: 18.366

Surface and Volume Properties
Accessible surface: 684.259	Positive charged surface: 452.413	Negative charged surface: 231.846	Volume: 369.5
Hydrophobic surface: 618.563	Hydrophilic surface: 65.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.