MMsINC Database Search


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MMsINC code: MMs03054974

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.703 kcal/mol

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

Topological Properties
Globularity: 0.108769	Sterimol/B1: 1.98831	Sterimol/B2: 3.13618	Sterimol/B3: 3.56934
Sterimol/B4: 6.78383	Sterimol/L: 11.9141

Surface and Volume Properties
Accessible surface: 416.813	Positive charged surface: 274.257	Negative charged surface: 142.556	Volume: 216
Hydrophobic surface: 358.998	Hydrophilic surface: 57.815

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.