MMsINC Database Search


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

MMsINC code: MMs00361676

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCC(CC1)c1ccccc1)c1cccnc1

InChI:

InChI=1/C22H27N3O/c26-22(20-7-4-12-23-17-20)25-15-13-24(14-16-25)21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-7,12,17,19,21H,8-11,13-16H2/p+1/t19-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9571 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -3.16252	SlogP: 2.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0566242	Sterimol/B1: 3.13746	Sterimol/B2: 3.40701	Sterimol/B3: 3.94275
Sterimol/B4: 5.31971	Sterimol/L: 20.2759

Surface and Volume Properties
Accessible surface: 642.46	Positive charged surface: 464.054	Negative charged surface: 178.407	Volume: 367
Hydrophobic surface: 575.757	Hydrophilic surface: 66.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00361675
ASINEX-ZINC04700206