MMsINC Database Search


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MMsINC code: MMs01800826

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1c2c3ncnc(N4CCN(CC4)c4ccc(OC)cc4)c3[nH]c2ccc1

InChI:

InChI=1/C22H23N5O2/c1-28-16-8-6-15(7-9-16)26-10-12-27(13-11-26)22-21-20(23-14-24-22)19-17(25-21)4-3-5-18(19)29-2/h3-9,14,25H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.802 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.60314	SlogP: 3.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0252548	Sterimol/B1: 2.46199	Sterimol/B2: 4.44672	Sterimol/B3: 4.50511
Sterimol/B4: 6.24	Sterimol/L: 21.3444

Surface and Volume Properties
Accessible surface: 660.245	Positive charged surface: 497.7	Negative charged surface: 157.162	Volume: 370.875
Hydrophobic surface: 545.216	Hydrophilic surface: 115.029

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.