MMsINC Database Search


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MMsINC code: MMs01538906

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C24H21NO4/c1-16-8-13-21(14-17(16)2)25-22(26)15-29-24(28)20-11-9-19(10-12-20)23(27)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.443 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.78369	SlogP: 4.32994	Reactive groups: 0

Topological Properties
Globularity: 0.0151088	Sterimol/B1: 2.75486	Sterimol/B2: 3.21515	Sterimol/B3: 3.33887
Sterimol/B4: 8.27156	Sterimol/L: 20.7562

Surface and Volume Properties
Accessible surface: 701.387	Positive charged surface: 394.328	Negative charged surface: 307.059	Volume: 376.125
Hydrophobic surface: 581.715	Hydrophilic surface: 119.672

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

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Ions/Tautomers related molecules: no related molecules available.