MMsINC Database Search


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

MMsINC code: MMs03311638

Type: Ionized
Formula: C₂₂H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(c1ccccc1)c1ccccc1)COCC

InChI:

InChI=1/C22H29NO3/c1-2-25-18-21(17-23-13-15-26-16-14-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21,24H,2,13-18H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7986 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -3.63496	SlogP: 1.8018	Reactive groups: 0

Topological Properties
Globularity: 0.22415	Sterimol/B1: 2.15135	Sterimol/B2: 3.78378	Sterimol/B3: 4.20388
Sterimol/B4: 10.5094	Sterimol/L: 13.4973

Surface and Volume Properties
Accessible surface: 619.826	Positive charged surface: 457.592	Negative charged surface: 162.234	Volume: 375.125
Hydrophobic surface: 549.932	Hydrophilic surface: 69.894

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:

Parent related molecule:

MMs03311637
PUBCHEM-ZINC05575738