MMsINC Database Search


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MMsINC code: MMs03182346

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(CC(=O)N(CCC#N)c1ccccc1)C(=O)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H19N3O3/c24-15-6-16-26(20-8-2-1-3-9-20)22(27)17-29-23(28)14-13-19-12-11-18-7-4-5-10-21(18)25-19/h1-5,7-14H,6,16-17H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.371 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.16362	SlogP: 3.73808	Reactive groups: 0

Topological Properties
Globularity: 0.022492	Sterimol/B1: 2.34283	Sterimol/B2: 3.50155	Sterimol/B3: 3.73188
Sterimol/B4: 9.49076	Sterimol/L: 20.0649

Surface and Volume Properties
Accessible surface: 697.811	Positive charged surface: 371.552	Negative charged surface: 321.141	Volume: 375.5
Hydrophobic surface: 524.581	Hydrophilic surface: 173.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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.