MMsINC Database Search


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

MMsINC code: MMs00869583

Type: Neutral
Formula: C₁₈H₂₀ClN₂+

SMILES:

Clc1cc(ccc1)Cn1c2c([nH+]c1CCCC)cccc2

InChI:

InChI=1/C18H19ClN2/c1-2-3-11-18-20-16-9-4-5-10-17(16)21(18)13-14-7-6-8-15(19)12-14/h4-10,12H,2-3,11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1296 kcal/mol

Physical Properties
Molecular Weight: 299.825 g/mol	logS: -5.40089	SlogP: 4.76607	Reactive groups: 0

Topological Properties
Globularity: 0.137021	Sterimol/B1: 2.56772	Sterimol/B2: 3.09513	Sterimol/B3: 3.90108
Sterimol/B4: 9.12239	Sterimol/L: 14.0797

Surface and Volume Properties
Accessible surface: 557.778	Positive charged surface: 330.393	Negative charged surface: 227.385	Volume: 304.75
Hydrophobic surface: 491.205	Hydrophilic surface: 66.573

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

MMs00869584
CHEMDIV-ZINC01926984