MMsINC Database Search


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MMsINC code: MMs01360739

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1nc(cc(n1)C)C)CC

InChI:

InChI=1/C22H21N5O2/c1-5-29-21(28)17-12-18(16-9-7-6-8-10-16)25-20-19(17)15(4)26-27(20)22-23-13(2)11-14(3)24-22/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.51 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -6.91328	SlogP: 3.97946	Reactive groups: 0

Topological Properties
Globularity: 0.0184895	Sterimol/B1: 2.53754	Sterimol/B2: 3.75734	Sterimol/B3: 5.08235
Sterimol/B4: 9.36677	Sterimol/L: 17.4481

Surface and Volume Properties
Accessible surface: 671.494	Positive charged surface: 419.796	Negative charged surface: 240.853	Volume: 374.375
Hydrophobic surface: 575.277	Hydrophilic surface: 96.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.