MMsINC Database Search


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MMsINC code: MMs02759777

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1(c2c(CC1C(C)(C)C)cccc2)C

InChI:

InChI=1/C13H19N/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4/h5-8,12H,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.833 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.42868	SlogP: 3.09357	Reactive groups: 0

Topological Properties
Globularity: 0.296061	Sterimol/B1: 2.2082	Sterimol/B2: 2.56208	Sterimol/B3: 5.24447
Sterimol/B4: 5.77608	Sterimol/L: 10.6061

Surface and Volume Properties
Accessible surface: 403.535	Positive charged surface: 286.121	Negative charged surface: 117.414	Volume: 213.5
Hydrophobic surface: 354.092	Hydrophilic surface: 49.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.