MMsINC Database Search


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MMsINC code: MMs02650179

Type: Neutral
Formula: C₁₆H₁₅Cl₂N

SMILES:

Clc1cc(ccc1Cl)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C16H15Cl2N/c17-15-6-5-12(9-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2164 kcal/mol

Physical Properties
Molecular Weight: 292.209 g/mol	logS: -4.67668	SlogP: 5.08447	Reactive groups: 0

Topological Properties
Globularity: 0.117889	Sterimol/B1: 3.1252	Sterimol/B2: 3.54035	Sterimol/B3: 4.05393
Sterimol/B4: 5.91558	Sterimol/L: 14.4083

Surface and Volume Properties
Accessible surface: 512.47	Positive charged surface: 256.878	Negative charged surface: 255.591	Volume: 273
Hydrophobic surface: 503.883	Hydrophilic surface: 8.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02650180
PUBCHEM-ZINC00282561