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NCID-ZINC01678372

MMsINC code: MMs02313158

Type: Tautomer
Formula: C₁₁H₁₇N

SMILES:

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

InChI:

InChI=1/C11H17N/c1-11(2,9-12-3)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5602 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.59039	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.125316	Sterimol/B1: 2.33284	Sterimol/B2: 2.36544	Sterimol/B3: 4.88307
Sterimol/B4: 5.84446	Sterimol/L: 12.309

Surface and Volume Properties
Accessible surface: 389.31	Positive charged surface: 274.395	Negative charged surface: 114.915	Volume: 191.25
Hydrophobic surface: 342.387	Hydrophilic surface: 46.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02313157
NCID-ZINC01678372