MMsINC Database Search


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MMsINC code: MMs00662985

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C25H22N2O3/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-16-22(21-10-6-7-11-23(21)27)25(29)18-8-4-3-5-9-18/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.266 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.01562	SlogP: 5.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0796798	Sterimol/B1: 2.51951	Sterimol/B2: 5.18091	Sterimol/B3: 5.44833
Sterimol/B4: 8.34353	Sterimol/L: 19.0231

Surface and Volume Properties
Accessible surface: 703.089	Positive charged surface: 411.981	Negative charged surface: 286.07	Volume: 389.75
Hydrophobic surface: 601.716	Hydrophilic surface: 101.373

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.