MMsINC Database Search


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MMsINC code: MMs03054973

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1c2c(CC1C(C)(C)C)cccc2C

InChI:

InChI=1/C13H19N/c1-9-6-5-7-10-8-11(13(2,3)4)14-12(9)10/h5-7,11,14H,8H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1741 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.4582	SlogP: 3.37769	Reactive groups: 0

Topological Properties
Globularity: 0.108876	Sterimol/B1: 1.97979	Sterimol/B2: 3.22792	Sterimol/B3: 3.48388
Sterimol/B4: 6.78223	Sterimol/L: 11.9176

Surface and Volume Properties
Accessible surface: 415.202	Positive charged surface: 275.314	Negative charged surface: 139.887	Volume: 217.25
Hydrophobic surface: 357.785	Hydrophilic surface: 57.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.