MMsINC Database Search


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MMsINC code: MMs03429779

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O(C)c1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N(CC)CC

InChI:

InChI=1/C24H27N3O3/c1-5-27(6-2)24(29)20(25-23(28)19-12-8-10-14-22(19)30-4)15-17-16-26(3)21-13-9-7-11-18(17)21/h7-16H,5-6H2,1-4H3,(H,25,28)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.263 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.82557	SlogP: 4.1854	Reactive groups: 0

Topological Properties
Globularity: 0.098503	Sterimol/B1: 2.4263	Sterimol/B2: 5.87665	Sterimol/B3: 5.97599
Sterimol/B4: 6.9365	Sterimol/L: 17.561

Surface and Volume Properties
Accessible surface: 664.318	Positive charged surface: 461.064	Negative charged surface: 200.371	Volume: 407.625
Hydrophobic surface: 594.453	Hydrophilic surface: 69.865

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.