MMsINC Database Search


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MMsINC code: MMs01225546

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2cc3nc[nH]c3cc2)cc1

InChI:

InChI=1/C21H17N3O2/c25-21(16-6-11-19-20(12-16)23-14-22-19)24-17-7-9-18(10-8-17)26-13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7111 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.59285	SlogP: 4.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0209251	Sterimol/B1: 3.34461	Sterimol/B2: 3.56696	Sterimol/B3: 3.60879
Sterimol/B4: 4.51346	Sterimol/L: 21.8676

Surface and Volume Properties
Accessible surface: 634.426	Positive charged surface: 376.244	Negative charged surface: 258.181	Volume: 331.125
Hydrophobic surface: 531.916	Hydrophilic surface: 102.51

Pharmacophoric Properties
Hydrogen bond donors: 3	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.