MMsINC Database Search


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MMsINC code: MMs00314089

Type: Tautomer
Formula: C₁₀H₁₅ClN+

SMILES:

Clc1ccccc1CCC([NH3+])C

InChI:

InChI=1/C10H14ClN/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5,8H,6-7,12H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4182 kcal/mol

Physical Properties
Molecular Weight: 184.69 g/mol	logS: -2.35015	SlogP: 1.90297	Reactive groups: 0

Topological Properties
Globularity: 0.0948285	Sterimol/B1: 2.38598	Sterimol/B2: 3.73767	Sterimol/B3: 4.1831
Sterimol/B4: 4.50891	Sterimol/L: 12.4952

Surface and Volume Properties
Accessible surface: 400.359	Positive charged surface: 247.574	Negative charged surface: 152.785	Volume: 192.125
Hydrophobic surface: 322.489	Hydrophilic surface: 77.87

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:

Parent related molecule:

MMs00314088
ASINEX-ZINC04169259