MMsINC Database Search


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MMsINC code: MMs01036652

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCc2c(c3c(nc2C)n(nc3C)C)C)cc1)C

InChI:

InChI=1/C21H24N4O3/c1-12-17(13(2)22-20-19(12)14(3)24-25(20)4)10-11-18(26)23-16-8-6-15(7-9-16)21(27)28-5/h6-9H,10-11H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.966 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -4.93634	SlogP: 3.61063	Reactive groups: 0

Topological Properties
Globularity: 0.0365237	Sterimol/B1: 2.54847	Sterimol/B2: 3.07249	Sterimol/B3: 4.84678
Sterimol/B4: 7.276	Sterimol/L: 21.5819

Surface and Volume Properties
Accessible surface: 679.547	Positive charged surface: 470.274	Negative charged surface: 203.773	Volume: 369.75
Hydrophobic surface: 571.069	Hydrophilic surface: 108.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.