MMsINC Database Search


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

MMsINC code: MMs01180150

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

o1c2c(cc1CN(C(=O)c1n(cnc1)C)CCCc1ccccc1)cccc2

InChI:

InChI=1/C23H23N3O2/c1-25-17-24-15-21(25)23(27)26(13-7-10-18-8-3-2-4-9-18)16-20-14-19-11-5-6-12-22(19)28-20/h2-6,8-9,11-12,14-15,17H,7,10,13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.264 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.47346	SlogP: 5.06707	Reactive groups: 0

Topological Properties
Globularity: 0.0588995	Sterimol/B1: 2.22503	Sterimol/B2: 2.77815	Sterimol/B3: 4.30571
Sterimol/B4: 10.2627	Sterimol/L: 18.6524

Surface and Volume Properties
Accessible surface: 658.569	Positive charged surface: 432.958	Negative charged surface: 219.576	Volume: 372.375
Hydrophobic surface: 606.656	Hydrophilic surface: 51.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.