MMsINC Database Search


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MMsINC code: MMs00167037

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc3CC(CC(=O)c3cn2)(C)C)cc1

InChI:

InChI=1/C21H23N5O2/c1-5-28-13-6-7-16-14(8-13)12(2)23-20(24-16)26-19-22-11-15-17(25-19)9-21(3,4)10-18(15)27/h6-8,11H,5,9-10H2,1-4H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6376 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -6.30789	SlogP: 4.02559	Reactive groups: 0

Topological Properties
Globularity: 0.0196545	Sterimol/B1: 2.78035	Sterimol/B2: 3.37138	Sterimol/B3: 3.51903
Sterimol/B4: 8.25308	Sterimol/L: 19.9752

Surface and Volume Properties
Accessible surface: 654.982	Positive charged surface: 445.745	Negative charged surface: 203.829	Volume: 363.25
Hydrophobic surface: 467.206	Hydrophilic surface: 187.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.