MMsINC Database Search


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MMsINC code: MMs00971235

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccccc3)C(=O)c1c2)Cc1ccc(cc1)C

InChI:

InChI=1/C25H19NO4/c1-16-7-9-17(10-8-16)13-26-14-20(24(27)18-5-3-2-4-6-18)25(28)19-11-22-23(12-21(19)26)30-15-29-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.748 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.34437	SlogP: 4.95982	Reactive groups: 1

Topological Properties
Globularity: 0.0714552	Sterimol/B1: 2.40104	Sterimol/B2: 2.65544	Sterimol/B3: 5.0329
Sterimol/B4: 10.778	Sterimol/L: 17.1382

Surface and Volume Properties
Accessible surface: 656.279	Positive charged surface: 375.994	Negative charged surface: 280.285	Volume: 376.125
Hydrophobic surface: 531.072	Hydrophilic surface: 125.207

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.