MMsINC Database Search


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MMsINC code: MMs00639026

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H20N2O3/c28-24(17-30-21-15-14-18-8-4-5-9-19(18)16-21)27-23-13-7-6-12-22(23)25(29)26-20-10-2-1-3-11-20/h1-16H,17H2,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.979 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.27956	SlogP: 5.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0134352	Sterimol/B1: 2.54429	Sterimol/B2: 2.67572	Sterimol/B3: 3.18516
Sterimol/B4: 11.2884	Sterimol/L: 19.8718

Surface and Volume Properties
Accessible surface: 684.604	Positive charged surface: 377.814	Negative charged surface: 297.398	Volume: 380
Hydrophobic surface: 614.248	Hydrophilic surface: 70.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.