MMsINC Database Search


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

MMsINC code: MMs00993581

Type: Ionized
Formula: C₂₂H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CC)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H29NO3/c1-3-22(24,19-9-11-20(25-2)12-10-19)21(18-7-5-4-6-8-18)17-23-13-15-26-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.948 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -3.60417	SlogP: 2.3032	Reactive groups: 0

Topological Properties
Globularity: 0.167094	Sterimol/B1: 2.36395	Sterimol/B2: 3.92531	Sterimol/B3: 4.08872
Sterimol/B4: 10.0989	Sterimol/L: 15.95

Surface and Volume Properties
Accessible surface: 617.961	Positive charged surface: 476.953	Negative charged surface: 141.008	Volume: 375.875
Hydrophobic surface: 548.094	Hydrophilic surface: 69.867

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

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:

MMs00993580
CHEMDIV-ZINC05153499