MMsINC Database Search


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MMsINC code: MMs01177587

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1ncccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C23H19N3O/c27-23(20-14-19-10-4-5-12-22(19)25-15-20)26(16-18-8-2-1-3-9-18)17-21-11-6-7-13-24-21/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.19 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -4.44414	SlogP: 5.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0749626	Sterimol/B1: 2.38801	Sterimol/B2: 3.85954	Sterimol/B3: 3.90153
Sterimol/B4: 10.8567	Sterimol/L: 14.8824

Surface and Volume Properties
Accessible surface: 611.127	Positive charged surface: 356.321	Negative charged surface: 249.263	Volume: 350.75
Hydrophobic surface: 551.713	Hydrophilic surface: 59.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.