MMsINC Database Search


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

MMsINC code: MMs01930893

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C(\NCCc1ccccc1)/CC

InChI:

InChI=1/C22H23N3O3/c1-2-18(23-14-13-16-9-5-3-6-10-16)19-20(26)24-22(28)25(21(19)27)15-17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3,(H,24,26,28)/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1653 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.5761	SlogP: 3.02777	Reactive groups: 0

Topological Properties
Globularity: 0.0878854	Sterimol/B1: 1.969	Sterimol/B2: 2.71344	Sterimol/B3: 5.66429
Sterimol/B4: 8.35471	Sterimol/L: 18.2727

Surface and Volume Properties
Accessible surface: 648.621	Positive charged surface: 395.571	Negative charged surface: 253.051	Volume: 366
Hydrophobic surface: 504.606	Hydrophilic surface: 144.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01930894
IBS-ZINC05208172