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MMsINC code: MMs01958903

Type: Tautomer
Formula: C₁₂H₁₈ClN

SMILES:

Clc1ccc(cc1)C(C(C)C)CCN

InChI:

InChI=1/C12H18ClN/c1-9(2)12(7-8-14)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8211 kcal/mol

Physical Properties
Molecular Weight: 211.736 g/mol	logS: -3.59299	SlogP: 3.4284	Reactive groups: 0

Topological Properties
Globularity: 0.238538	Sterimol/B1: 3.40141	Sterimol/B2: 3.73064	Sterimol/B3: 3.76284
Sterimol/B4: 7.26357	Sterimol/L: 11.9998

Surface and Volume Properties
Accessible surface: 434.671	Positive charged surface: 268.048	Negative charged surface: 166.623	Volume: 222.125
Hydrophobic surface: 330.687	Hydrophilic surface: 103.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

MMs01958902
IBS-ZINC06645474