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PUBCHEM-ZINC05452566

MMsINC code: MMs03273274

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(C(C)(C)c1ccccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3572 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.91075	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.233018	Sterimol/B1: 2.37796	Sterimol/B2: 2.42562	Sterimol/B3: 4.8701
Sterimol/B4: 5.22516	Sterimol/L: 10.9456

Surface and Volume Properties
Accessible surface: 370.54	Positive charged surface: 265.233	Negative charged surface: 105.307	Volume: 190.125
Hydrophobic surface: 339.174	Hydrophilic surface: 31.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs03273275
PUBCHEM-ZINC05452566