MMsINC Database Search


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

MMsINC code: MMs01808019

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(C(N1CC[NH+](CC1)Cc1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O/c1-17(22(26)20-15-23-21-10-6-5-9-19(20)21)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17,23H,11-14,16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.884 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.99503	SlogP: 2.4062	Reactive groups: 0

Topological Properties
Globularity: 0.0785476	Sterimol/B1: 2.17707	Sterimol/B2: 2.6202	Sterimol/B3: 5.49469
Sterimol/B4: 6.78205	Sterimol/L: 19.6093

Surface and Volume Properties
Accessible surface: 637.129	Positive charged surface: 417.376	Negative charged surface: 214.76	Volume: 363.125
Hydrophobic surface: 538.738	Hydrophilic surface: 98.391

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:

MMs01808018
IBS-ZINC02224181