MMsINC Database Search


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MMsINC code: MMs02610309

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C20H20N4O/c1-13-22-19(10-20(23-13)24-17-5-6-17)16-9-15(11-21-12-16)14-3-7-18(25-2)8-4-14/h3-4,7-12,17H,5-6H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1496 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.55393	SlogP: 4.09692	Reactive groups: 0

Topological Properties
Globularity: 0.0106039	Sterimol/B1: 2.07677	Sterimol/B2: 2.67762	Sterimol/B3: 2.96598
Sterimol/B4: 8.98976	Sterimol/L: 19.2999

Surface and Volume Properties
Accessible surface: 624.309	Positive charged surface: 412.471	Negative charged surface: 195.625	Volume: 331.75
Hydrophobic surface: 490.606	Hydrophilic surface: 133.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.