MMsINC Database Search


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MMsINC code: MMs01181505

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(N(Cc1ncccc1)c1ccccc1C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H19N3O/c1-17-8-2-5-12-22(17)26(16-19-10-6-7-15-24-19)23(27)21-14-13-18-9-3-4-11-20(18)25-21/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.571 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -4.81349	SlogP: 5.05162	Reactive groups: 0

Topological Properties
Globularity: 0.158807	Sterimol/B1: 2.46605	Sterimol/B2: 4.91725	Sterimol/B3: 5.80637
Sterimol/B4: 6.00136	Sterimol/L: 15.2129

Surface and Volume Properties
Accessible surface: 564.391	Positive charged surface: 343.482	Negative charged surface: 215.657	Volume: 348.25
Hydrophobic surface: 522.222	Hydrophilic surface: 42.169

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.