MMsINC Database Search


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MMsINC code: MMs00967474

Type: Neutral
Formula: C₂₄H₂₄N₄O₃

SMILES:

O(C)c1ccc(N2N=C(c3c(n(c4c3cccc4)C)C2=O)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C24H24N4O3/c1-26-19-9-5-4-8-18(19)20-21(23(29)27-14-6-3-7-15-27)25-28(24(30)22(20)26)16-10-12-17(31-2)13-11-16/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.596 kcal/mol

Physical Properties
Molecular Weight: 416.481 g/mol	logS: -5.11726	SlogP: 3.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0702902	Sterimol/B1: 2.35722	Sterimol/B2: 2.99597	Sterimol/B3: 5.15958
Sterimol/B4: 11.4973	Sterimol/L: 17.5196

Surface and Volume Properties
Accessible surface: 664.066	Positive charged surface: 447.038	Negative charged surface: 213.001	Volume: 396.5
Hydrophobic surface: 588.26	Hydrophilic surface: 75.806

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

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Ions/Tautomers related molecules: no related molecules available.