MMsINC Database Search


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MMsINC code: MMs00000830

Type: Tautomer
Formula: C₁₂H₁₇N

SMILES:

N1CCCCC1c1ccccc1C

InChI:

InChI=1/C12H17N/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12/h2-3,6-7,12-13H,4-5,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.361 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.35345	SlogP: 2.90512	Reactive groups: 0

Topological Properties
Globularity: 0.124397	Sterimol/B1: 2.19015	Sterimol/B2: 2.68068	Sterimol/B3: 3.79027
Sterimol/B4: 6.48537	Sterimol/L: 11.9908

Surface and Volume Properties
Accessible surface: 394.005	Positive charged surface: 278.582	Negative charged surface: 115.423	Volume: 196.875
Hydrophobic surface: 376.71	Hydrophilic surface: 17.295

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:

MMs00000829
ACDBLOCKS-ZINC02577409