MMsINC Database Search


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MMsINC code: MMs01603548

Type: Neutral
Formula: C₂₅H₁₈N₂O₄

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)Nc3cc(ccc3)C#N)c2)C(=CC1=O)C

InChI:

InChI=1/C25H18N2O4/c1-16-11-24(28)31-23-13-21(9-10-22(16)23)30-15-17-5-7-19(8-6-17)25(29)27-20-4-2-3-18(12-20)14-26/h2-13H,15H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.765 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -7.2406	SlogP: 4.97828	Reactive groups: 0

Topological Properties
Globularity: 0.0297019	Sterimol/B1: 2.36129	Sterimol/B2: 3.48435	Sterimol/B3: 3.90367
Sterimol/B4: 6.30006	Sterimol/L: 22.6243

Surface and Volume Properties
Accessible surface: 708.576	Positive charged surface: 370.701	Negative charged surface: 337.876	Volume: 385.75
Hydrophobic surface: 517.174	Hydrophilic surface: 191.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.