MMsINC Database Search


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MMsINC code: MMs00940735

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8928 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.46721	SlogP: 4.80162	Reactive groups: 0

Topological Properties
Globularity: 0.0368105	Sterimol/B1: 3.51737	Sterimol/B2: 3.83944	Sterimol/B3: 6.63125
Sterimol/B4: 7.31887	Sterimol/L: 17.0681

Surface and Volume Properties
Accessible surface: 651.386	Positive charged surface: 388.982	Negative charged surface: 257.573	Volume: 352.625
Hydrophobic surface: 577.725	Hydrophilic surface: 73.661

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.