MMsINC Database Search


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

MMsINC code: MMs00650917

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C22H24N2O3/c1-5-24(6-2)22(25)18-14-20(23-19-10-8-7-9-16(18)19)17-12-11-15(26-3)13-21(17)27-4/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.748 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.16392	SlogP: 4.401	Reactive groups: 0

Topological Properties
Globularity: 0.0770554	Sterimol/B1: 2.12114	Sterimol/B2: 2.54602	Sterimol/B3: 5.70199
Sterimol/B4: 10.5465	Sterimol/L: 15.0458

Surface and Volume Properties
Accessible surface: 643.703	Positive charged surface: 441.623	Negative charged surface: 192.599	Volume: 364.875
Hydrophobic surface: 549.34	Hydrophilic surface: 94.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.