MMsINC Database Search


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MMsINC code: MMs01309941

Type: Tautomer
Formula: C₂₁H₂₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(Nc2ccccc2)cc1)C

InChI:

InChI=1/C21H20N6O3/c1-25-19-18(20(29)26(2)21(25)30)27(13-22-19)12-17(28)24-16-10-8-15(9-11-16)23-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8959 kcal/mol

Physical Properties
Molecular Weight: 404.43 g/mol	logS: -4.30508	SlogP: 3.1736	Reactive groups: 0

Topological Properties
Globularity: 0.0778603	Sterimol/B1: 2.35207	Sterimol/B2: 4.30978	Sterimol/B3: 6.24756
Sterimol/B4: 6.83238	Sterimol/L: 17.6152

Surface and Volume Properties
Accessible surface: 675.76	Positive charged surface: 468.203	Negative charged surface: 207.557	Volume: 368.875
Hydrophobic surface: 532.414	Hydrophilic surface: 143.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01309940
ENAMINE-ZINC03215894