MMsINC Database Search


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MMsINC code: MMs00669482

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

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

InChI:

InChI=1/C20H21N5O2/c1-11-13-7-12(27-4)5-6-15(13)23-19(22-11)25-18-21-10-14-16(24-18)8-20(2,3)9-17(14)26/h5-7,10H,8-9H2,1-4H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8173 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -5.98068	SlogP: 3.63549	Reactive groups: 0

Topological Properties
Globularity: 0.0225008	Sterimol/B1: 2.36658	Sterimol/B2: 3.32609	Sterimol/B3: 3.55074
Sterimol/B4: 8.18269	Sterimol/L: 18.9426

Surface and Volume Properties
Accessible surface: 618.156	Positive charged surface: 435.471	Negative charged surface: 177.375	Volume: 341.625
Hydrophobic surface: 450.834	Hydrophilic surface: 167.322

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.