MMsINC Database Search


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

MMsINC code: MMs00818454

Type: Neutral
Formula: C₂₀H₂₄ClN₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)C\C(=C/c2ccccc2)\C)ccc1

InChI:

InChI=1/C20H23ClN2/c1-17(14-18-6-3-2-4-7-18)16-22-10-12-23(13-11-22)20-9-5-8-19(21)15-20/h2-9,14-15H,10-13,16H2,1H3/p+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4931 kcal/mol

Physical Properties
Molecular Weight: 327.879 g/mol	logS: -4.35959	SlogP: 3.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0591701	Sterimol/B1: 2.191	Sterimol/B2: 3.20302	Sterimol/B3: 5.50909
Sterimol/B4: 5.95629	Sterimol/L: 18.3883

Surface and Volume Properties
Accessible surface: 608.401	Positive charged surface: 380.644	Negative charged surface: 227.757	Volume: 339.75
Hydrophobic surface: 576.711	Hydrophilic surface: 31.69

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

Ions/Tautomers related molecules

MMs00818455
CHEMBRIDGE-ZINC04981126