MMsINC Database Search


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

FDA-ZINC01530751

MMsINC code: MMs01725541

Type: Ionized
Formula: C₂₂H₃₂NO₃+

SMILES:

O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CC#CC[NH+](CC)CC

InChI:

InChI=1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2433 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.502 g/mol	logS: -5.1946	SlogP: 2.23731	Reactive groups: 0

Topological Properties
Globularity: 0.113193	Sterimol/B1: 3.66946	Sterimol/B2: 4.03894	Sterimol/B3: 4.85571
Sterimol/B4: 8.94911	Sterimol/L: 16.1244

Surface and Volume Properties
Accessible surface: 696.244	Positive charged surface: 496.894	Negative charged surface: 199.349	Volume: 385.25
Hydrophobic surface: 554.179	Hydrophilic surface: 142.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01725540
FDA-ZINC01530751