MMsINC Database Search


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MMsINC code: MMs01791543

Type: Tautomer
Formula: C₁₂H₂₅N

SMILES:

N(C(CCC=C(C)C)C)CC(C)C

InChI:

InChI=1/C12H25N/c1-10(2)7-6-8-12(5)13-9-11(3)4/h7,11-13H,6,8-9H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5637 kcal/mol

Physical Properties
Molecular Weight: 183.339 g/mol	logS: -2.28306	SlogP: 3.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0938135	Sterimol/B1: 3.11573	Sterimol/B2: 3.13314	Sterimol/B3: 3.70376
Sterimol/B4: 6.05357	Sterimol/L: 14.23

Surface and Volume Properties
Accessible surface: 470.653	Positive charged surface: 349.217	Negative charged surface: 121.436	Volume: 231.5
Hydrophobic surface: 388.153	Hydrophilic surface: 82.5

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:

MMs01791542
IBS-ZINC02126393