MMsINC Database Search


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MMsINC code: MMs02375066

Type: Neutral
Formula: C₁₃H₁₉ClN+

SMILES:

ClCC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C13H18ClN/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8466 kcal/mol

Physical Properties
Molecular Weight: 224.755 g/mol	logS: -2.62593	SlogP: 1.9867	Reactive groups: 1

Topological Properties
Globularity: 0.135234	Sterimol/B1: 3.22	Sterimol/B2: 3.72892	Sterimol/B3: 4.27221
Sterimol/B4: 4.73922	Sterimol/L: 13.8684

Surface and Volume Properties
Accessible surface: 457.634	Positive charged surface: 301.315	Negative charged surface: 156.319	Volume: 237.625
Hydrophobic surface: 370.667	Hydrophilic surface: 86.967

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

MMs02375067
NCID-ZINC01865794