MMsINC Database Search


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MMsINC code: MMs01029937

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2nc(ccc2)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C23H25N3O3/c1-5-29-23(28)21-16(3)22(18-11-7-6-8-12-18)26(17(21)4)14-20(27)25-19-13-9-10-15(2)24-19/h6-13H,5,14H2,1-4H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.981 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.66303	SlogP: 4.55716	Reactive groups: 0

Topological Properties
Globularity: 0.177434	Sterimol/B1: 2.21545	Sterimol/B2: 3.32778	Sterimol/B3: 6.27673
Sterimol/B4: 10.8615	Sterimol/L: 16.4835

Surface and Volume Properties
Accessible surface: 699.273	Positive charged surface: 432.7	Negative charged surface: 266.573	Volume: 389.375
Hydrophobic surface: 603.77	Hydrophilic surface: 95.503

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.