MMsINC Database Search


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MMsINC code: MMs02579070

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ccccc2C(=O)N)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C25H22N2O3/c1-3-29-18-12-13-23-20(14-18)22(27-21-7-5-4-6-19(21)25(26)28)15-24(30-23)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H2,26,28)/b27-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.379 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -7.57075	SlogP: 5.04692	Reactive groups: 0

Topological Properties
Globularity: 0.0550013	Sterimol/B1: 3.90571	Sterimol/B2: 4.20546	Sterimol/B3: 4.9181
Sterimol/B4: 8.35048	Sterimol/L: 18.4141

Surface and Volume Properties
Accessible surface: 687.81	Positive charged surface: 426.701	Negative charged surface: 261.108	Volume: 387.125
Hydrophobic surface: 559.093	Hydrophilic surface: 128.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.