MMsINC Database Search


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MMsINC code: MMs01082815

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

Oc1ccccc1\C=N\c1c(C)c(\N=C\c2ccccc2O)c(cc1C)C

InChI:

InChI=1/C23H22N2O2/c1-15-12-16(2)23(25-14-19-9-5-7-11-21(19)27)17(3)22(15)24-13-18-8-4-6-10-20(18)26/h4-14,26-27H,1-3H3/b24-13+,25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.99187	SlogP: 5.52426	Reactive groups: 0

Topological Properties
Globularity: 0.0819781	Sterimol/B1: 2.49357	Sterimol/B2: 3.52716	Sterimol/B3: 4.3797
Sterimol/B4: 7.36611	Sterimol/L: 18.2941

Surface and Volume Properties
Accessible surface: 647.536	Positive charged surface: 388.476	Negative charged surface: 259.06	Volume: 363.75
Hydrophobic surface: 579.017	Hydrophilic surface: 68.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.