MMsINC Database Search


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MMsINC code: MMs00292024

Type: Neutral
Formula: C₁₂H₂₁ClN₂+2

SMILES:

Clc1ccccc1C([NH+](CC)CC)C[NH3+]

InChI:

InChI=1/C12H19ClN2/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13/h5-8,12H,3-4,9,14H2,1-2H3/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1947 kcal/mol

Physical Properties
Molecular Weight: 228.767 g/mol	logS: -2.28762	SlogP: 0.6432	Reactive groups: 0

Topological Properties
Globularity: 0.234826	Sterimol/B1: 3.14448	Sterimol/B2: 4.33346	Sterimol/B3: 5.60509
Sterimol/B4: 5.93392	Sterimol/L: 11.8357

Surface and Volume Properties
Accessible surface: 449.279	Positive charged surface: 303.662	Negative charged surface: 145.618	Volume: 244.25
Hydrophobic surface: 337.963	Hydrophilic surface: 111.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00292026
ASINEX-ZINC03888181