MMsINC Database Search


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MMsINC code: MMs01558495

Type: Neutral
Formula: C₂₁H₁₆ClN₂+

SMILES:

Clc1ccccc1\C=C(/c1ccccc1)\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C21H15ClN2/c22-18-11-5-4-10-16(18)14-17(15-8-2-1-3-9-15)21-23-19-12-6-7-13-20(19)24-21/h1-14H,(H,23,24)/p+1/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6843 kcal/mol

Physical Properties
Molecular Weight: 331.826 g/mol	logS: -6.37107	SlogP: 5.04159	Reactive groups: 0

Topological Properties
Globularity: 0.152493	Sterimol/B1: 3.941	Sterimol/B2: 4.52149	Sterimol/B3: 5.32267
Sterimol/B4: 7.21345	Sterimol/L: 13.8052

Surface and Volume Properties
Accessible surface: 576.764	Positive charged surface: 313.463	Negative charged surface: 263.301	Volume: 323.875
Hydrophobic surface: 542.406	Hydrophilic surface: 34.358

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01558496
ENAMINE-ZINC04863836