MMsINC Database Search


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

MMsINC code: MMs02880610

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(CCCCC(=O)NCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c25-21(17-8-2-1-3-9-17)12-6-7-13-22(26)23-15-14-18-16-24-20-11-5-4-10-19(18)20/h1-5,8-11,16,24H,6-7,12-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.296 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.14901	SlogP: 4.26987	Reactive groups: 0

Topological Properties
Globularity: 0.0309516	Sterimol/B1: 2.97291	Sterimol/B2: 3.22861	Sterimol/B3: 4.29813
Sterimol/B4: 5.21473	Sterimol/L: 22.4242

Surface and Volume Properties
Accessible surface: 682.569	Positive charged surface: 425.716	Negative charged surface: 251.154	Volume: 357.25
Hydrophobic surface: 553.799	Hydrophilic surface: 128.77

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.