MMsINC Database Search


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MMsINC code: MMs02846504

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(C(C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C11H17N/c1-9-6-5-7-10(8-9)12-11(2,3)4/h5-8,12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7698 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.63689	SlogP: 3.20542	Reactive groups: 0

Topological Properties
Globularity: 0.126203	Sterimol/B1: 2.17764	Sterimol/B2: 3.5887	Sterimol/B3: 3.6327
Sterimol/B4: 6.39356	Sterimol/L: 11.1597

Surface and Volume Properties
Accessible surface: 389.782	Positive charged surface: 251.783	Negative charged surface: 137.999	Volume: 188.125
Hydrophobic surface: 322.654	Hydrophilic surface: 67.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.