MMsINC Database Search


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MMsINC code: MMs00188077

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1c2c(C=C(c3ccc(NC(=O)Cc4ccccc4)cc3C)C1=O)cccc2

InChI:

InChI=1/C24H19NO3/c1-16-13-19(25-23(26)14-17-7-3-2-4-8-17)11-12-20(16)21-15-18-9-5-6-10-22(18)28-24(21)27/h2-13,15H,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.754 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.05387	SlogP: 4.63579	Reactive groups: 0

Topological Properties
Globularity: 0.0526176	Sterimol/B1: 2.27943	Sterimol/B2: 2.50475	Sterimol/B3: 4.73299
Sterimol/B4: 7.29367	Sterimol/L: 19.5243

Surface and Volume Properties
Accessible surface: 645.905	Positive charged surface: 370.887	Negative charged surface: 275.018	Volume: 359.75
Hydrophobic surface: 562.144	Hydrophilic surface: 83.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.