MMsINC Database Search


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

MMsINC code: MMs01364390

Type: Neutral
Formula: C₁₈H₃₁N₂O₃+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)CC(O)COC(C)(C)C)cc1

InChI:

InChI=1/C18H30N2O3/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)15-5-7-17(22-4)8-6-15/h5-8,16,21H,9-14H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.553 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -2.30674	SlogP: 0.5761	Reactive groups: 0

Topological Properties
Globularity: 0.0348924	Sterimol/B1: 2.44433	Sterimol/B2: 3.17935	Sterimol/B3: 4.52656
Sterimol/B4: 4.79805	Sterimol/L: 20.8329

Surface and Volume Properties
Accessible surface: 638.54	Positive charged surface: 510.643	Negative charged surface: 127.897	Volume: 347.375
Hydrophobic surface: 525.685	Hydrophilic surface: 112.855

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

MMs01364391
ENAMINE-ZINC03311789