MMsINC Database Search


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MMsINC code: MMs02609216

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(c1ccc(Nc2ncc(cn2)-c2ccc(cc2)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.315 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.19281	SlogP: 5.98792	Reactive groups: 0

Topological Properties
Globularity: 0.0155356	Sterimol/B1: 2.86074	Sterimol/B2: 3.1613	Sterimol/B3: 3.47038
Sterimol/B4: 5.84045	Sterimol/L: 21.4711

Surface and Volume Properties
Accessible surface: 636.302	Positive charged surface: 378.743	Negative charged surface: 247.322	Volume: 352.625
Hydrophobic surface: 586.244	Hydrophilic surface: 50.058

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.