MMsINC Database Search


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MMsINC code: MMs00662377

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1c3c(nc(-c4ccccc4)c1C)cccc3)cc2

InChI:

InChI=1/C25H20N2O3/c1-16-23(25(28)26-18-11-12-21-22(15-18)30-14-13-29-21)19-9-5-6-10-20(19)27-24(16)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.03 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.74866	SlogP: 5.23372	Reactive groups: 0

Topological Properties
Globularity: 0.0566212	Sterimol/B1: 3.5709	Sterimol/B2: 3.744	Sterimol/B3: 4.11936
Sterimol/B4: 8.90525	Sterimol/L: 18.4345

Surface and Volume Properties
Accessible surface: 661.085	Positive charged surface: 399.193	Negative charged surface: 255.109	Volume: 377.75
Hydrophobic surface: 591.764	Hydrophilic surface: 69.321

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.