MMsINC Database Search


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MMsINC code: MMs03063229

Type: Neutral
Formula: C₁₂H₁₅Cl₂N

SMILES:

Clc1cccc(Cl)c1C1NCCCCC1

InChI:

InChI=1/C12H15Cl2N/c13-9-5-4-6-10(14)12(9)11-7-2-1-3-8-15-11/h4-6,11,15H,1-3,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7762 kcal/mol

Physical Properties
Molecular Weight: 244.165 g/mol	logS: -3.54988	SlogP: 4.2936	Reactive groups: 0

Topological Properties
Globularity: 0.191799	Sterimol/B1: 3.61939	Sterimol/B2: 3.83283	Sterimol/B3: 4.05675
Sterimol/B4: 4.25066	Sterimol/L: 12.2364

Surface and Volume Properties
Accessible surface: 421.618	Positive charged surface: 236.16	Negative charged surface: 185.458	Volume: 223.875
Hydrophobic surface: 413.002	Hydrophilic surface: 8.616

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

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

MMs03063230
PUBCHEM-ZINC03734938