MMsINC Database Search


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MMsINC code: MMs03430622

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1c(OCc2ccccc2)cc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(18(16)26-2)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3066 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.36447	SlogP: 3.09437	Reactive groups: 0

Topological Properties
Globularity: 0.0964013	Sterimol/B1: 2.44118	Sterimol/B2: 3.05773	Sterimol/B3: 4.63595
Sterimol/B4: 10.0645	Sterimol/L: 16.2404

Surface and Volume Properties
Accessible surface: 647.436	Positive charged surface: 483.073	Negative charged surface: 164.363	Volume: 351.25
Hydrophobic surface: 468.553	Hydrophilic surface: 178.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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.