MMsINC Database Search


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MMsINC code: MMs02966205

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O\1c2c(C=C(C(=O)Nc3ccccc3)/C/1=N\c1ccccc1)c(cnc2C)CO

InChI:

InChI=1/C23H19N3O3/c1-15-21-19(16(14-27)13-24-15)12-20(22(28)25-17-8-4-2-5-9-17)23(29-21)26-18-10-6-3-7-11-18/h2-13,27H,14H2,1H3,(H,25,28)/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.137 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.52192	SlogP: 4.29342	Reactive groups: 0

Topological Properties
Globularity: 0.061029	Sterimol/B1: 2.66389	Sterimol/B2: 4.36793	Sterimol/B3: 6.38238
Sterimol/B4: 8.37148	Sterimol/L: 15.9265

Surface and Volume Properties
Accessible surface: 639.085	Positive charged surface: 402.674	Negative charged surface: 236.411	Volume: 365.375
Hydrophobic surface: 533.961	Hydrophilic surface: 105.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.