MMsINC Database Search


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MMsINC code: MMs02759594

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O(C)c1cc(C(=O)Nc2ccncc2)c(OC)cc1C(=O)Nc1ccncc1

InChI:

InChI=1/C20H18N4O4/c1-27-17-11-16(20(26)24-14-5-9-22-10-6-14)18(28-2)12-15(17)19(25)23-13-3-7-21-8-4-13/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.613 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -2.90934	SlogP: 2.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0161393	Sterimol/B1: 2.46228	Sterimol/B2: 2.73375	Sterimol/B3: 2.77132
Sterimol/B4: 9.72549	Sterimol/L: 19.2309

Surface and Volume Properties
Accessible surface: 651.193	Positive charged surface: 504.579	Negative charged surface: 146.614	Volume: 347.375
Hydrophobic surface: 547.626	Hydrophilic surface: 103.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Ions/Tautomers related molecules: no related molecules available.