MMsINC Database Search


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MMsINC code: MMs03083596

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ncccc1C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H19N3O/c1-15-9-11-17(12-10-15)21-14-19(18-7-3-4-8-20(18)25-21)23(27)26-22-16(2)6-5-13-24-22/h3-14H,1-2H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.477 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.0261	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.00524376	Sterimol/B1: 2.28173	Sterimol/B2: 2.51363	Sterimol/B3: 2.72831
Sterimol/B4: 10.8331	Sterimol/L: 17.1803

Surface and Volume Properties
Accessible surface: 628.772	Positive charged surface: 360.228	Negative charged surface: 257.924	Volume: 350.875
Hydrophobic surface: 570.438	Hydrophilic surface: 58.334

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: 1

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Ions/Tautomers related molecules: no related molecules available.