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CHEMBLOCK-ZINC04358392

MMsINC code: MMs00549087

Type: Tautomer
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C(NN\C(=C\C(=O)NCc1cccnc1)\C)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-18(14-23(29)26-17-20-6-5-13-25-16-20)27-28-24(30)15-19-9-11-22(12-10-19)21-7-3-2-4-8-21/h2-14,16,27H,15,17H2,1H3,(H,26,29)(H,28,30)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.185 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -4.97721	SlogP: 3.39847	Reactive groups: 0

Topological Properties
Globularity: 0.0341521	Sterimol/B1: 2.17728	Sterimol/B2: 3.60048	Sterimol/B3: 3.65917
Sterimol/B4: 9.16635	Sterimol/L: 23.4795

Surface and Volume Properties
Accessible surface: 742.5	Positive charged surface: 447.637	Negative charged surface: 282.37	Volume: 396.5
Hydrophobic surface: 622.993	Hydrophilic surface: 119.507

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

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Parent related molecule:

MMs00549086
CHEMBLOCK-ZINC04358392