MMsINC Database Search


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MMsINC code: MMs00786168

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC(=O)c1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c1-18-8-7-9-19(14-18)26-25(29)16-27-15-22(21-12-5-6-13-23(21)27)24(28)17-30-20-10-3-2-4-11-20/h2-15H,16-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.19 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.18877	SlogP: 5.11652	Reactive groups: 0

Topological Properties
Globularity: 0.0509526	Sterimol/B1: 3.62685	Sterimol/B2: 3.81582	Sterimol/B3: 4.07318
Sterimol/B4: 9.50115	Sterimol/L: 20.2206

Surface and Volume Properties
Accessible surface: 705.525	Positive charged surface: 402.47	Negative charged surface: 298.055	Volume: 392.875
Hydrophobic surface: 622.511	Hydrophilic surface: 83.014

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.