MMsINC Database Search


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MMsINC code: MMs01860902

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)Nc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

InChI=1/C20H21N5O2/c1-11-13-6-5-12(27-4)7-15(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)=58.5198 kcal/mol

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

Topological Properties
Globularity: 0.0232277	Sterimol/B1: 2.36161	Sterimol/B2: 3.33188	Sterimol/B3: 3.54226
Sterimol/B4: 9.28911	Sterimol/L: 17.5896

Surface and Volume Properties
Accessible surface: 615.516	Positive charged surface: 433.933	Negative charged surface: 176.272	Volume: 343
Hydrophobic surface: 448.398	Hydrophilic surface: 167.118

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.