MMsINC Database Search


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MMsINC code: MMs01176881

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C23H19N3O/c1-16-7-8-21-19(13-16)20(14-22(26-21)18-9-11-24-12-10-18)23(27)25-15-17-5-3-2-4-6-17/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)=92.9963 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.49841	SlogP: 4.80162	Reactive groups: 0

Topological Properties
Globularity: 0.0436852	Sterimol/B1: 2.07596	Sterimol/B2: 3.64364	Sterimol/B3: 3.73309
Sterimol/B4: 11.7596	Sterimol/L: 16.2768

Surface and Volume Properties
Accessible surface: 645.661	Positive charged surface: 390.808	Negative charged surface: 243.95	Volume: 352.375
Hydrophobic surface: 574.546	Hydrophilic surface: 71.115

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.