MMsINC Database Search


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MMsINC code: MMs01782726

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)CNc1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C20H20N4O3/c1-25-13-4-5-16-17(9-13)24-19-18(16)22-11-23-20(19)21-10-12-6-14(26-2)8-15(7-12)27-3/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)=73.3652 kcal/mol

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

Topological Properties
Globularity: 0.0644118	Sterimol/B1: 2.46583	Sterimol/B2: 4.7972	Sterimol/B3: 4.79826
Sterimol/B4: 8.87248	Sterimol/L: 18.3665

Surface and Volume Properties
Accessible surface: 653.724	Positive charged surface: 495.277	Negative charged surface: 152.469	Volume: 344.25
Hydrophobic surface: 517.577	Hydrophilic surface: 136.147

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.