MMsINC Database Search


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MMsINC code: MMs00191667

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1cc(-n2nc3cc(NC(=O)c4ccc(cc4)C)ccc3n2)ccc1

InChI:

InChI=1/C21H18N4O2/c1-14-6-8-15(9-7-14)21(26)22-16-10-11-19-20(12-16)24-25(23-19)17-4-3-5-18(13-17)27-2/h3-13H,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.276 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.36882	SlogP: 3.98982	Reactive groups: 0

Topological Properties
Globularity: 0.00761472	Sterimol/B1: 2.54595	Sterimol/B2: 2.89926	Sterimol/B3: 3.7848
Sterimol/B4: 5.42532	Sterimol/L: 22.4586

Surface and Volume Properties
Accessible surface: 641.466	Positive charged surface: 378.402	Negative charged surface: 263.064	Volume: 341.875
Hydrophobic surface: 550.283	Hydrophilic surface: 91.183

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

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Ions/Tautomers related molecules: no related molecules available.