MMsINC Database Search


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MMsINC code: MMs00946170

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C24H21N3O3/c1-29-17-13-11-16(12-14-17)26-23-19-8-4-3-7-18(19)20(15-25-23)24(28)27-21-9-5-6-10-22(21)30-2/h3-15H,1-2H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.023 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.00695	SlogP: 5.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0217784	Sterimol/B1: 2.27925	Sterimol/B2: 3.01535	Sterimol/B3: 3.21289
Sterimol/B4: 11.6033	Sterimol/L: 17.9373

Surface and Volume Properties
Accessible surface: 682.295	Positive charged surface: 456.867	Negative charged surface: 217.066	Volume: 384.375
Hydrophobic surface: 620.39	Hydrophilic surface: 61.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.