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MMsINC code: MMs00001615

Type: Neutral
Formula: C₁₁H₁₄Cl₂N+

SMILES:

Clc1ccc(Cl)cc1C1[NH2+]CCCC1

InChI:

InChI=1/C11H13Cl2N/c12-8-4-5-10(13)9(7-8)11-3-1-2-6-14-11/h4-5,7,11,14H,1-3,6H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9502 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -3.32372	SlogP: 2.8773	Reactive groups: 0

Topological Properties
Globularity: 0.0898347	Sterimol/B1: 2.76245	Sterimol/B2: 3.2602	Sterimol/B3: 4.64155
Sterimol/B4: 4.78553	Sterimol/L: 12.2726

Surface and Volume Properties
Accessible surface: 417.231	Positive charged surface: 229.777	Negative charged surface: 187.454	Volume: 214.5
Hydrophobic surface: 388.795	Hydrophilic surface: 28.436

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

MMs00001616
ACDBLOCKS-ZINC03734675