MMsINC Database Search


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

NCID-ZINC04804531

MMsINC code: MMs02408707

Type: Ionized
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O(C(=O)\C(=C/OC)\C1CC2[NH+](CC1CC)CCc1c2[nH]c2c1cccc2)C

InChI:

InChI=1/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/p+1/b18-13+/t14-,17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1536 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -3.59567	SlogP: 2.49487	Reactive groups: 0

Topological Properties
Globularity: 0.190335	Sterimol/B1: 2.20359	Sterimol/B2: 4.9035	Sterimol/B3: 5.79567
Sterimol/B4: 8.32024	Sterimol/L: 16.3004

Surface and Volume Properties
Accessible surface: 651.999	Positive charged surface: 492.951	Negative charged surface: 153.185	Volume: 374.875
Hydrophobic surface: 563.677	Hydrophilic surface: 88.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02408706
NCID-ZINC04804531