MMsINC Database Search


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MMsINC code: MMs01858093

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H20N4O3/c1-25-15-8-12(9-16(26-2)19(15)27-3)10-21-20-18-17(22-11-23-20)13-6-4-5-7-14(13)24-18/h4-9,11,24H,10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9606 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.41988	SlogP: 4.0154	Reactive groups: 0

Topological Properties
Globularity: 0.124072	Sterimol/B1: 2.35108	Sterimol/B2: 4.42934	Sterimol/B3: 6.09535
Sterimol/B4: 9.5079	Sterimol/L: 18.6786

Surface and Volume Properties
Accessible surface: 652.805	Positive charged surface: 495.011	Negative charged surface: 152.137	Volume: 347.875
Hydrophobic surface: 530.964	Hydrophilic surface: 121.841

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.