MMsINC Database Search


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

MMsINC code: MMs02524473

Type: Ionized
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-28-21(26)19-11-5-6-12-20(19)23-22(27)25-16-14-24(15-17-25)13-7-10-18-8-3-2-4-9-18/h2-12H,13-17H2,1H3,(H,23,27)/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0572 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -3.99999	SlogP: 1.919	Reactive groups: 0

Topological Properties
Globularity: 0.0248058	Sterimol/B1: 2.28966	Sterimol/B2: 3.25579	Sterimol/B3: 3.80842
Sterimol/B4: 9.29775	Sterimol/L: 20.7614

Surface and Volume Properties
Accessible surface: 697.717	Positive charged surface: 492.387	Negative charged surface: 205.33	Volume: 382.375
Hydrophobic surface: 610.501	Hydrophilic surface: 87.216

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

MMs02524472
NIH-ZINC02857737