MMsINC Database Search


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MMsINC code: MMs00966719

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(C(Nc2ccc(cc2)C(OCC)=O)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.187 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.29361	SlogP: 4.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0503727	Sterimol/B1: 2.91786	Sterimol/B2: 4.68355	Sterimol/B3: 5.62867
Sterimol/B4: 7.27324	Sterimol/L: 18.2427

Surface and Volume Properties
Accessible surface: 638.908	Positive charged surface: 399.564	Negative charged surface: 239.344	Volume: 353.875
Hydrophobic surface: 514.504	Hydrophilic surface: 124.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.