MMsINC Database Search


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MMsINC code: MMs01058857

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(-n3c4ncccc4nc3)cc2)cc(OC)c1

InChI:

InChI=1/C21H18N4O3/c1-27-17-10-15(11-18(12-17)28-2)24-21(26)14-5-7-16(8-6-14)25-13-23-19-4-3-9-22-20(19)25/h3-13H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.735 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.57212	SlogP: 3.69	Reactive groups: 0

Topological Properties
Globularity: 0.011764	Sterimol/B1: 2.49593	Sterimol/B2: 2.67077	Sterimol/B3: 2.99497
Sterimol/B4: 7.08591	Sterimol/L: 19.6469

Surface and Volume Properties
Accessible surface: 647.621	Positive charged surface: 446.848	Negative charged surface: 200.773	Volume: 349
Hydrophobic surface: 552.912	Hydrophilic surface: 94.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.