MMsINC Database Search


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MMsINC code: MMs00001559

Type: Neutral
Formula: C₁₁H₁₅ClN+

SMILES:

Clc1cc(ccc1)C1[NH2+]CCCC1

InChI:

InChI=1/C11H14ClN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11,13H,1-2,6-7H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0722 kcal/mol

Physical Properties
Molecular Weight: 196.701 g/mol	logS: -2.58943	SlogP: 2.2239	Reactive groups: 0

Topological Properties
Globularity: 0.154458	Sterimol/B1: 2.43379	Sterimol/B2: 3.06433	Sterimol/B3: 4.06186
Sterimol/B4: 5.52319	Sterimol/L: 12.3012

Surface and Volume Properties
Accessible surface: 408.711	Positive charged surface: 259.606	Negative charged surface: 149.105	Volume: 199
Hydrophobic surface: 372.472	Hydrophilic surface: 36.239

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

MMs00001560
ACDBLOCKS-ZINC03734445