MMsINC Database Search


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MMsINC code: MMs01952443

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

OCCNc1nc(Nc2ccc(cc2)C)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C20H20N6O/c1-14-7-9-15(10-8-14)23-18-17-13-22-26(16-5-3-2-4-6-16)19(17)25-20(24-18)21-11-12-27/h2-10,13,27H,11-12H2,1H3,(H2,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3752 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -5.65399	SlogP: 3.27172	Reactive groups: 0

Topological Properties
Globularity: 0.0244359	Sterimol/B1: 2.66548	Sterimol/B2: 3.17479	Sterimol/B3: 4.98259
Sterimol/B4: 7.48815	Sterimol/L: 18.3613

Surface and Volume Properties
Accessible surface: 637.394	Positive charged surface: 418.944	Negative charged surface: 212.862	Volume: 348.125
Hydrophobic surface: 514.891	Hydrophilic surface: 122.503

Pharmacophoric Properties
Hydrogen bond donors: 3	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.