MMsINC Database Search


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MMsINC code: MMs01930546

Type: Tautomer
Formula: C₂₅H₂₀N₆

SMILES:

n1c2c(n(C)c1-c1c3nc4c(nc3n(c1N)-c1ccc(cc1)C)cccc4)cccc2

InChI:

InChI=1/C25H20N6/c1-15-11-13-16(14-12-15)31-23(26)21(24-29-19-9-5-6-10-20(19)30(24)2)22-25(31)28-18-8-4-3-7-17(18)27-22/h3-14H,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.311 kcal/mol

Physical Properties
Molecular Weight: 404.477 g/mol	logS: -7.8757	SlogP: 5.37722	Reactive groups: 0

Topological Properties
Globularity: 0.0582539	Sterimol/B1: 2.44516	Sterimol/B2: 3.54047	Sterimol/B3: 3.59729
Sterimol/B4: 10.7338	Sterimol/L: 18.0473

Surface and Volume Properties
Accessible surface: 678.89	Positive charged surface: 410.706	Negative charged surface: 268.185	Volume: 393
Hydrophobic surface: 592.894	Hydrophilic surface: 85.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01930545
IBS-ZINC05207538