MMsINC Database Search


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

MMsINC code: MMs00853755

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O2/c1-22(2)17-8-10-18(11-9-17)23-19(13-15-21(24)25)12-14-20(23)16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.255 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.93427	SlogP: 4.22747	Reactive groups: 0

Topological Properties
Globularity: 0.146748	Sterimol/B1: 2.14882	Sterimol/B2: 5.10768	Sterimol/B3: 5.59975
Sterimol/B4: 9.27341	Sterimol/L: 13.4439

Surface and Volume Properties
Accessible surface: 602.228	Positive charged surface: 403.217	Negative charged surface: 199.011	Volume: 339.125
Hydrophobic surface: 498.185	Hydrophilic surface: 104.043

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

MMs00853756
CHEMDIV-ZINC00469473