MMsINC Database Search


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MMsINC code: MMs00216617

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1

InChI:

InChI=1/C21H19N5O2/c1-3-28-17-8-6-16(7-9-17)26-24-19-11-14(2)18(12-20(19)25-26)23-21(27)15-5-4-10-22-13-15/h4-13H,3H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.369 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -4.12444	SlogP: 3.77492	Reactive groups: 0

Topological Properties
Globularity: 0.00590623	Sterimol/B1: 2.55211	Sterimol/B2: 2.55682	Sterimol/B3: 4.16174
Sterimol/B4: 6.45052	Sterimol/L: 22.7078

Surface and Volume Properties
Accessible surface: 660.945	Positive charged surface: 411.346	Negative charged surface: 249.599	Volume: 353.375
Hydrophobic surface: 539.123	Hydrophilic surface: 121.822

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.