MMsINC Database Search


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

MMsINC code: MMs02246442

Type: Tautomer
Formula: C₁₈H₂₈ClN₃+2

SMILES:

Clc1cc2[nH+]c(NC(CCC[NH+](CC)CC)C)ccc2cc1

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)20-18-11-9-15-8-10-16(19)13-17(15)21-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9332 kcal/mol

Physical Properties
Molecular Weight: 321.896 g/mol	logS: -4.04971	SlogP: 2.8126	Reactive groups: 0

Topological Properties
Globularity: 0.096747	Sterimol/B1: 2.57497	Sterimol/B2: 5.41769	Sterimol/B3: 5.5011
Sterimol/B4: 5.86832	Sterimol/L: 17.2011

Surface and Volume Properties
Accessible surface: 631.588	Positive charged surface: 413.606	Negative charged surface: 212.575	Volume: 343.125
Hydrophobic surface: 509.28	Hydrophilic surface: 122.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02246441
NCID-ZINC01591905