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CHEMDIV-ZINC06806528

MMsINC code: MMs01033968

Type: Tautomer
Formula: C₂₄H₂₆N₄O₃

SMILES:

O=C1N2C(=Nc3c1cc(N/C(/O)=C/C(=O)Nc1cc(ccc1)CC)cc3)CCCCC2

InChI:

InChI=1/C24H26N4O3/c1-2-16-7-6-8-17(13-16)25-22(29)15-23(30)26-18-10-11-20-19(14-18)24(31)28-12-5-3-4-9-21(28)27-20/h6-8,10-11,13-15,26,30H,2-5,9,12H2,1H3,(H,25,29)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -5.73942	SlogP: 4.75877	Reactive groups: 0

Topological Properties
Globularity: 0.0157718	Sterimol/B1: 2.67432	Sterimol/B2: 3.68121	Sterimol/B3: 4.68572
Sterimol/B4: 5.96955	Sterimol/L: 23.0323

Surface and Volume Properties
Accessible surface: 714.293	Positive charged surface: 470.864	Negative charged surface: 243.429	Volume: 401.5
Hydrophobic surface: 561.014	Hydrophilic surface: 153.279

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01033966
CHEMDIV-ZINC06806528