MMsINC Database Search


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

MMsINC code: MMs01881948

Type: Ionized
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H23N3O2/c1-24-11-13-25(14-12-24)22(26)19-15-21(16-7-9-17(27-2)10-8-16)23-20-6-4-3-5-18(19)20/h3-10,15H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.453 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -4.48146	SlogP: 1.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0665374	Sterimol/B1: 2.49799	Sterimol/B2: 2.52486	Sterimol/B3: 5.95643
Sterimol/B4: 8.96453	Sterimol/L: 18.0157

Surface and Volume Properties
Accessible surface: 636.351	Positive charged surface: 463.1	Negative charged surface: 166.54	Volume: 363.625
Hydrophobic surface: 534.624	Hydrophilic surface: 101.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01881947
IBS-ZINC04163300