MMsINC Database Search


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

MMsINC code: MMs02851928

Type: Ionized
Formula: C₂₀H₂₆ClN₂+

SMILES:

Clc1cc2N(c3c(CCc2cc1)cccc3)CC(C[NH+](C)C)C

InChI:

InChI=1/C20H25ClN2/c1-15(13-22(2)3)14-23-19-7-5-4-6-16(19)8-9-17-10-11-18(21)12-20(17)23/h4-7,10-12,15H,8-9,13-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6279 kcal/mol

Physical Properties
Molecular Weight: 329.895 g/mol	logS: -4.36638	SlogP: 3.35724	Reactive groups: 0

Topological Properties
Globularity: 0.238838	Sterimol/B1: 2.36263	Sterimol/B2: 2.92993	Sterimol/B3: 5.64731
Sterimol/B4: 9.07417	Sterimol/L: 13.859

Surface and Volume Properties
Accessible surface: 557.532	Positive charged surface: 372.034	Negative charged surface: 185.498	Volume: 345.25
Hydrophobic surface: 501.355	Hydrophilic surface: 56.177

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

MMs02851927
PUBCHEM-ZINC02015659