MMsINC Database Search


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MMsINC code: MMs03028674

Type: Neutral
Formula: C₁₂H₁₈ClN

SMILES:

ClCCN(CCc1ccccc1)CC

InChI:

InChI=1/C12H18ClN/c1-2-14(11-9-13)10-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5549 kcal/mol

Physical Properties
Molecular Weight: 211.736 g/mol	logS: -2.41029	SlogP: 2.78977	Reactive groups: 1

Topological Properties
Globularity: 0.0942133	Sterimol/B1: 2.55047	Sterimol/B2: 2.59913	Sterimol/B3: 3.84759
Sterimol/B4: 7.15124	Sterimol/L: 12.8985

Surface and Volume Properties
Accessible surface: 459.167	Positive charged surface: 273.023	Negative charged surface: 186.144	Volume: 224.875
Hydrophobic surface: 362.972	Hydrophilic surface: 96.195

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

MMs03028675
PUBCHEM-ZINC03634052