MMsINC Database Search


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MMsINC code: MMs01782645

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CNc1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C20H20N4O3/c1-25-13-5-6-14-15(9-13)24-19-18(14)22-11-23-20(19)21-10-12-4-7-16(26-2)17(8-12)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)=82.7612 kcal/mol

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

Topological Properties
Globularity: 0.0851682	Sterimol/B1: 2.44037	Sterimol/B2: 4.30327	Sterimol/B3: 5.32733
Sterimol/B4: 8.59668	Sterimol/L: 18.8568

Surface and Volume Properties
Accessible surface: 653.651	Positive charged surface: 499.988	Negative charged surface: 147.686	Volume: 344.375
Hydrophobic surface: 520.805	Hydrophilic surface: 132.846

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.