MMsINC Database Search


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MMsINC code: MMs02838373

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ncccc2)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O2/c1-3-26-18-11-12-21-19(14-18)20(25-23-6-4-5-13-24-23)15-22(27-21)17-9-7-16(2)8-10-17/h4-15H,3H2,1-2H3/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9039 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.37175	SlogP: 5.34302	Reactive groups: 0

Topological Properties
Globularity: 0.028795	Sterimol/B1: 3.57572	Sterimol/B2: 3.84968	Sterimol/B3: 5.34212
Sterimol/B4: 7.55091	Sterimol/L: 18.4107

Surface and Volume Properties
Accessible surface: 650.453	Positive charged surface: 410.024	Negative charged surface: 240.429	Volume: 356.875
Hydrophobic surface: 589.154	Hydrophilic surface: 61.299

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.