MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02354281

Type: Tautomer
Formula: C₁₂H₁₇N

SMILES:

NC(CC1CC1)Cc1ccccc1

InChI:

InChI=1/C12H17N/c13-12(9-11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3035 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.56865	SlogP: 2.35647	Reactive groups: 0

Topological Properties
Globularity: 0.08098	Sterimol/B1: 2.51273	Sterimol/B2: 3.5927	Sterimol/B3: 3.79279
Sterimol/B4: 3.85628	Sterimol/L: 13.4712

Surface and Volume Properties
Accessible surface: 417.17	Positive charged surface: 273.406	Negative charged surface: 143.763	Volume: 201.625
Hydrophobic surface: 338.328	Hydrophilic surface: 78.842

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:

MMs02354280
NCID-ZINC01731388