MMsINC Database Search


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MMsINC code: MMs01028942

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-28-21-15-9-8-14-20(21)24-23(27)19-16-26(18-12-6-3-7-13-18)25-22(19)17-10-4-2-5-11-17/h2-16H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.23 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.95434	SlogP: 4.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0341849	Sterimol/B1: 2.28596	Sterimol/B2: 2.60235	Sterimol/B3: 4.17428
Sterimol/B4: 11.7265	Sterimol/L: 16.8708

Surface and Volume Properties
Accessible surface: 661.184	Positive charged surface: 380.556	Negative charged surface: 280.628	Volume: 361.625
Hydrophobic surface: 605.404	Hydrophilic surface: 55.78

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.