MMsINC Database Search


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MMsINC code: MMs00728959

Type: Neutral
Formula: C₂₅H₁₇N₃O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)-c1ccccc1)cc(NC(=O)c1cccnc1)cc2

InChI:

InChI=1/C25H17N3O2/c29-24(20-7-4-14-26-16-20)27-21-12-13-23-22(15-21)28-25(30-23)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-16H,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.227 kcal/mol

Physical Properties
Molecular Weight: 391.43 g/mol	logS: -7.83878	SlogP: 5.8091	Reactive groups: 0

Topological Properties
Globularity: 0.00502447	Sterimol/B1: 2.62284	Sterimol/B2: 2.8169	Sterimol/B3: 3.583
Sterimol/B4: 5.38844	Sterimol/L: 24.0208

Surface and Volume Properties
Accessible surface: 682.137	Positive charged surface: 376.558	Negative charged surface: 294.508	Volume: 374.25
Hydrophobic surface: 590.954	Hydrophilic surface: 91.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.