MMsINC Database Search


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MMsINC code: MMs03211821

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(C(CC)C)c1cc(ccc1C)C

InChI:

InChI=1/C12H19N/c1-5-11(4)13-12-8-9(2)6-7-10(12)3/h6-8,11,13H,5H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9898 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.67192	SlogP: 3.51384	Reactive groups: 0

Topological Properties
Globularity: 0.173516	Sterimol/B1: 2.15233	Sterimol/B2: 4.49272	Sterimol/B3: 4.94177
Sterimol/B4: 5.44266	Sterimol/L: 11.4339

Surface and Volume Properties
Accessible surface: 423.256	Positive charged surface: 284.297	Negative charged surface: 138.958	Volume: 209.5
Hydrophobic surface: 378.056	Hydrophilic surface: 45.2

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.