MMsINC Database Search


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MMsINC code: MMs00314085

Type: Tautomer
Formula: C₁₀H₁₅ClN+

SMILES:

Clc1ccc(cc1)CCC([NH3+])C

InChI:

InChI=1/C10H14ClN/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8H,2-3,12H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1871 kcal/mol

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

Topological Properties
Globularity: 0.0960034	Sterimol/B1: 2.379	Sterimol/B2: 2.69417	Sterimol/B3: 4.19529
Sterimol/B4: 4.46165	Sterimol/L: 13.6316

Surface and Volume Properties
Accessible surface: 411.31	Positive charged surface: 252.64	Negative charged surface: 158.67	Volume: 192.75
Hydrophobic surface: 330.305	Hydrophilic surface: 81.005

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:

MMs00314084
ASINEX-ZINC04169257