MMsINC Database Search


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MMsINC code: MMs02610278

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(Nc2ncccn2)c1)C

InChI:

InChI=1/C21H18N6O/c1-14-25-19(11-20(26-14)27-21-23-8-3-9-24-21)17-10-16(12-22-13-17)15-4-6-18(28-2)7-5-15/h3-13H,1-2H3,(H,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9985 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -5.33001	SlogP: 4.05622	Reactive groups: 0

Topological Properties
Globularity: 0.00285681	Sterimol/B1: 1.969	Sterimol/B2: 2.50882	Sterimol/B3: 2.51424
Sterimol/B4: 8.23167	Sterimol/L: 20.7491

Surface and Volume Properties
Accessible surface: 647.139	Positive charged surface: 449.648	Negative charged surface: 181.278	Volume: 353.75
Hydrophobic surface: 534.233	Hydrophilic surface: 112.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.