MMsINC Database Search


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

MMsINC code: MMs01778635

Type: Ionized
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(OCC[NH+](CC)CC)=O)cc1

InChI:

InChI=1/C18H26N2O3/c1-6-20(7-2)10-11-23-18(21)17-13(3)19(4)16-9-8-14(22-5)12-15(16)17/h8-9,12H,6-7,10-11H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7997 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -2.84221	SlogP: 1.93602	Reactive groups: 0

Topological Properties
Globularity: 0.111648	Sterimol/B1: 4.22605	Sterimol/B2: 4.67973	Sterimol/B3: 5.15415
Sterimol/B4: 6.14284	Sterimol/L: 16.7099

Surface and Volume Properties
Accessible surface: 589.197	Positive charged surface: 445.207	Negative charged surface: 138.332	Volume: 336.625
Hydrophobic surface: 495.567	Hydrophilic surface: 93.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01778634
IBS-ZINC01838336