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CHEMDIV-ZINC06806530

MMsINC code: MMs01033978

Type: Tautomer
Formula: C₂₄H₂₄N₄O₃

SMILES:

O=C1N2C(=Nc3c1cc(N/C(/O)=C/C(=O)N1CCc4c1cccc4)cc3)CCCCC2

InChI:

InChI=1/C24H24N4O3/c29-22(15-23(30)27-13-11-16-6-3-4-7-20(16)27)25-17-9-10-19-18(14-17)24(31)28-12-5-1-2-8-21(28)26-19/h3-4,6-7,9-10,14-15,25,29H,1-2,5,8,11-13H2/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.481 g/mol	logS: -4.82816	SlogP: 4.14697	Reactive groups: 0

Topological Properties
Globularity: 0.0248647	Sterimol/B1: 2.49239	Sterimol/B2: 2.89226	Sterimol/B3: 4.01444
Sterimol/B4: 7.66347	Sterimol/L: 20.9302

Surface and Volume Properties
Accessible surface: 675.406	Positive charged surface: 448.752	Negative charged surface: 226.654	Volume: 388.875
Hydrophobic surface: 566.407	Hydrophilic surface: 108.999

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

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Parent related molecule:

MMs01033976
CHEMDIV-ZINC06806530