MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03182355

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1cnnc1-c1ccc(OCC(=O)c2cc(n(c2C)-c2ccccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.311 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.28941	SlogP: 4.40584	Reactive groups: 0

Topological Properties
Globularity: 0.0177643	Sterimol/B1: 2.11254	Sterimol/B2: 3.09881	Sterimol/B3: 3.56377
Sterimol/B4: 7.26437	Sterimol/L: 21.681

Surface and Volume Properties
Accessible surface: 655.159	Positive charged surface: 374.33	Negative charged surface: 280.829	Volume: 358.25
Hydrophobic surface: 504.598	Hydrophilic surface: 150.561

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.