MMsINC Database Search


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MMsINC code: MMs02716588

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccccc1C)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.978 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.06443	SlogP: 5.10002	Reactive groups: 0

Topological Properties
Globularity: 0.0328915	Sterimol/B1: 2.35658	Sterimol/B2: 2.94573	Sterimol/B3: 3.46667
Sterimol/B4: 8.53833	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 610.379	Positive charged surface: 350.094	Negative charged surface: 260.285	Volume: 351.25
Hydrophobic surface: 574.17	Hydrophilic surface: 36.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.