MMsINC Database Search


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

MMsINC code: MMs01036160

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C2(N=C1c1ccccc1)CCCCC2

InChI:

InChI=1/C22H23N3O2/c26-19(23-18-12-6-2-7-13-18)16-25-21(27)20(17-10-4-1-5-11-17)24-22(25)14-8-3-9-15-22/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1573 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.52351	SlogP: 3.617	Reactive groups: 0

Topological Properties
Globularity: 0.115883	Sterimol/B1: 3.00098	Sterimol/B2: 3.50252	Sterimol/B3: 4.68155
Sterimol/B4: 9.00572	Sterimol/L: 17.2536

Surface and Volume Properties
Accessible surface: 630.928	Positive charged surface: 394.225	Negative charged surface: 236.703	Volume: 359.25
Hydrophobic surface: 567.594	Hydrophilic surface: 63.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.