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MMsINC code: MMs01770031

Type: Tautomer
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=N/NC(=O)CCn1c2c(nc1C)cccc2)C

InChI:

InChI=1/C20H20N4O3/c1-14-22-17-5-3-4-6-18(17)24(14)12-11-19(25)23-21-13-15-7-9-16(10-8-15)20(26)27-2/h3-10,13H,11-12H2,1-2H3,(H,23,25)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.429 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.13424	SlogP: 2.93812	Reactive groups: 0

Topological Properties
Globularity: 0.0772397	Sterimol/B1: 2.15725	Sterimol/B2: 3.92095	Sterimol/B3: 6.45998
Sterimol/B4: 7.55206	Sterimol/L: 17.2638

Surface and Volume Properties
Accessible surface: 649.64	Positive charged surface: 409.363	Negative charged surface: 240.278	Volume: 347
Hydrophobic surface: 500.658	Hydrophilic surface: 148.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01770030
IBS-ZINC01469544