MMsINC Database Search


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

PUBCHEM-ZINC04212539

MMsINC code: MMs03101552

Type: Ionized
Formula: C₂₁H₃₂N₃O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CC[NH+](CC1)CC(=O)NC(C)C

InChI:

InChI=1/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.973 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -2.93131	SlogP: -0.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0261311	Sterimol/B1: 2.62311	Sterimol/B2: 4.04139	Sterimol/B3: 5.5311
Sterimol/B4: 6.27824	Sterimol/L: 21.2969

Surface and Volume Properties
Accessible surface: 757.25	Positive charged surface: 618.52	Negative charged surface: 138.73	Volume: 410.125
Hydrophobic surface: 605.363	Hydrophilic surface: 151.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03101551
PUBCHEM-ZINC04212539