MMsINC Database Search


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

MMsINC code: MMs01962595

Type: Ionized
Formula: C₂₂H₃₉ClN₂O+2

SMILES:

Clc1ccccc1CC(CC[NH2+]CCC[NH+](C)C)C1CC(OCC1)(C)C

InChI:

InChI=1/C22H37ClN2O/c1-22(2)17-20(11-15-26-22)18(10-13-24-12-7-14-25(3)4)16-19-8-5-6-9-21(19)23/h5-6,8-9,18,20,24H,7,10-17H2,1-4H3/p+2/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1369 kcal/mol

Physical Properties
Molecular Weight: 383.02 g/mol	logS: -3.67589	SlogP: 2.19197	Reactive groups: 0

Topological Properties
Globularity: 0.0590045	Sterimol/B1: 2.3146	Sterimol/B2: 2.49778	Sterimol/B3: 5.34941
Sterimol/B4: 10.0396	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 717.65	Positive charged surface: 554.312	Negative charged surface: 163.338	Volume: 417
Hydrophobic surface: 586.39	Hydrophilic surface: 131.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs01962594
IBS-ZINC06662240