MMsINC Database Search


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MMsINC code: MMs00940840

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C23H19N3O2/c1-28-18-8-4-6-16(12-18)14-25-23(27)20-13-22(17-7-5-11-24-15-17)26-21-10-3-2-9-19(20)21/h2-13,15H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.469 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.07487	SlogP: 4.5018	Reactive groups: 0

Topological Properties
Globularity: 0.0567331	Sterimol/B1: 2.47113	Sterimol/B2: 5.84194	Sterimol/B3: 6.81868
Sterimol/B4: 7.10658	Sterimol/L: 16.9813

Surface and Volume Properties
Accessible surface: 652.449	Positive charged surface: 415.144	Negative charged surface: 227.236	Volume: 359.875
Hydrophobic surface: 567.275	Hydrophilic surface: 85.174

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.