MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00001509

Type: Neutral
Formula: C₁₁H₁₅ClN+

SMILES:

Clc1ccccc1CC1[NH2+]CCC1

InChI:

InChI=1/C11H14ClN/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h1-2,4,6,10,13H,3,5,7-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2983 kcal/mol

Physical Properties
Molecular Weight: 196.701 g/mol	logS: -2.44913	SlogP: 1.60827	Reactive groups: 0

Topological Properties
Globularity: 0.112805	Sterimol/B1: 2.36915	Sterimol/B2: 2.7937	Sterimol/B3: 4.06662
Sterimol/B4: 5.30364	Sterimol/L: 12.3361

Surface and Volume Properties
Accessible surface: 398.301	Positive charged surface: 258.976	Negative charged surface: 139.326	Volume: 198
Hydrophobic surface: 369.461	Hydrophilic surface: 28.84

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00001510
ACDBLOCKS-ZINC03732374