MMsINC Database Search


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MMsINC code: MMs00997118

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2C)cc1)C

InChI:

InChI=1/C25H20N2O3/c1-16-7-3-4-8-19(16)23-15-21(20-9-5-6-10-22(20)27-23)24(28)26-18-13-11-17(12-14-18)25(29)30-2/h3-15H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.765 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.19424	SlogP: 5.24912	Reactive groups: 0

Topological Properties
Globularity: 0.0315721	Sterimol/B1: 2.43793	Sterimol/B2: 4.8478	Sterimol/B3: 5.77776
Sterimol/B4: 7.47867	Sterimol/L: 18.8558

Surface and Volume Properties
Accessible surface: 684.352	Positive charged surface: 404.173	Negative charged surface: 270.937	Volume: 382.25
Hydrophobic surface: 603.491	Hydrophilic surface: 80.861

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.