MMsINC Database Search


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MMsINC code: MMs00001562

Type: Tautomer
Formula: C₁₁H₁₄IN

SMILES:

Ic1ccc(cc1)C1NCCCC1

InChI:

InChI=1/C11H14IN/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h4-7,11,13H,1-3,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6744 kcal/mol

Physical Properties
Molecular Weight: 287.144 g/mol	logS: -2.87105	SlogP: 3.2013	Reactive groups: 0

Topological Properties
Globularity: 0.117776	Sterimol/B1: 2.43437	Sterimol/B2: 2.79921	Sterimol/B3: 3.79288
Sterimol/B4: 4.87363	Sterimol/L: 13.9137

Surface and Volume Properties
Accessible surface: 419.976	Positive charged surface: 232.136	Negative charged surface: 187.84	Volume: 210.75
Hydrophobic surface: 404.075	Hydrophilic surface: 15.901

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:

MMs00001561
ACDBLOCKS-ZINC03734446