MMsINC Database Search


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MMsINC code: MMs02391598

Type: Tautomer
Formula: C₁₂H₂₁N

SMILES:

N1C2C(C3C1CCCC3)CCCC2

InChI:

InChI=1/C12H21N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-13H,1-8H2/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.789 kcal/mol

Physical Properties
Molecular Weight: 179.307 g/mol	logS: -2.19772	SlogP: 2.7072	Reactive groups: 0

Topological Properties
Globularity: 0.209981	Sterimol/B1: 2.65293	Sterimol/B2: 3.3306	Sterimol/B3: 3.65335
Sterimol/B4: 5.10706	Sterimol/L: 10.8228

Surface and Volume Properties
Accessible surface: 378.45	Positive charged surface: 313.467	Negative charged surface: 64.9829	Volume: 200.125
Hydrophobic surface: 353.695	Hydrophilic surface: 24.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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:

MMs02391597
NCID-ZINC04578320