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MMsINC code: MMs00056949

Type: Neutral
Formula: C₁₀H₁₂Cl₂N+

SMILES:

Clc1cc(cc(Cl)c1)C1[NH2+]CCC1

InChI:

InChI=1/C10H11Cl2N/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h4-6,10,13H,1-3H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.364 kcal/mol

Physical Properties
Molecular Weight: 217.119 g/mol	logS: -3.12195	SlogP: 2.4872	Reactive groups: 0

Topological Properties
Globularity: 0.135062	Sterimol/B1: 2.88517	Sterimol/B2: 3.15163	Sterimol/B3: 3.52723
Sterimol/B4: 6.34252	Sterimol/L: 11.3088

Surface and Volume Properties
Accessible surface: 405.013	Positive charged surface: 210.981	Negative charged surface: 194.032	Volume: 197.375
Hydrophobic surface: 359.465	Hydrophilic surface: 45.548

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

MMs00056950
APOLLO-ZINC04234766