MMsINC Database Search


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MMsINC code: MMs02330487

Type: Neutral
Formula: C₁₃H₁₉Cl₂N

SMILES:

ClCCN(CCCc1ccccc1)CCCl

InChI:

InChI=1/C13H19Cl2N/c14-8-11-16(12-9-15)10-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9004 kcal/mol

Physical Properties
Molecular Weight: 260.208 g/mol	logS: -3.05013	SlogP: 3.39877	Reactive groups: 1

Topological Properties
Globularity: 0.0915832	Sterimol/B1: 2.81461	Sterimol/B2: 4.05497	Sterimol/B3: 4.94002
Sterimol/B4: 5.71348	Sterimol/L: 14.9106

Surface and Volume Properties
Accessible surface: 515.704	Positive charged surface: 279.334	Negative charged surface: 236.369	Volume: 261.125
Hydrophobic surface: 371.18	Hydrophilic surface: 144.524

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02330488
NCID-ZINC01700890