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MMsINC code: MMs01818365

Type: Neutral
Formula: C₂₂H₂₁N₅O₃

SMILES:

O(C(=O)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCC)c2N)cccc4)cc1)C

InChI:

InChI=1/C22H21N5O3/c1-3-12-24-21(28)17-18-20(26-16-7-5-4-6-15(16)25-18)27(19(17)23)14-10-8-13(9-11-14)22(29)30-2/h4-11H,3,12,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.102 kcal/mol

Physical Properties
Molecular Weight: 403.442 g/mol	logS: -5.45925	SlogP: 3.0823	Reactive groups: 0

Topological Properties
Globularity: 0.04064	Sterimol/B1: 2.35555	Sterimol/B2: 2.97197	Sterimol/B3: 4.47208
Sterimol/B4: 11.0525	Sterimol/L: 19.6583

Surface and Volume Properties
Accessible surface: 708.756	Positive charged surface: 467.208	Negative charged surface: 241.548	Volume: 381.125
Hydrophobic surface: 517.93	Hydrophilic surface: 190.826

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.