MMsINC Database Search


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MMsINC code: MMs00001437

Type: Neutral
Formula: C₁₀H₁₃ClN+

SMILES:

Clc1cc(ccc1)C1[NH2+]CCC1

InChI:

InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2986 kcal/mol

Physical Properties
Molecular Weight: 182.674 g/mol	logS: -2.38766	SlogP: 1.8338	Reactive groups: 0

Topological Properties
Globularity: 0.138338	Sterimol/B1: 2.84686	Sterimol/B2: 3.34045	Sterimol/B3: 3.35419
Sterimol/B4: 5.98553	Sterimol/L: 10.9279

Surface and Volume Properties
Accessible surface: 379.619	Positive charged surface: 233.36	Negative charged surface: 146.259	Volume: 183.5
Hydrophobic surface: 334.45	Hydrophilic surface: 45.169

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

MMs00001438
ACDBLOCKS-ZINC03732243