MMsINC Database Search


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

MMsINC code: MMs00957348

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC)=O)c(c12)CCC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H28N2O3/c1-5-7-17-20-18(23-21(17)22(26)27-6-2)12-15(13-19(20)25)14-8-10-16(11-9-14)24(3)4/h8-11,15,23H,5-7,12-13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9986 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.03583	SlogP: 4.12254	Reactive groups: 0

Topological Properties
Globularity: 0.0475307	Sterimol/B1: 2.21693	Sterimol/B2: 3.36599	Sterimol/B3: 3.80025
Sterimol/B4: 10.0937	Sterimol/L: 18.6425

Surface and Volume Properties
Accessible surface: 682.653	Positive charged surface: 512.731	Negative charged surface: 169.922	Volume: 375.25
Hydrophobic surface: 542.93	Hydrophilic surface: 139.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.