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PUBCHEM-ZINC05454584

MMsINC code: MMs03273981

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N1CC(C1)(C)c1ccccc1

InChI:

InChI=1/C10H13N/c1-10(7-11-8-10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3566 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.41202	SlogP: 1.5475	Reactive groups: 0

Topological Properties
Globularity: 0.159665	Sterimol/B1: 2.47387	Sterimol/B2: 2.51455	Sterimol/B3: 4.62023
Sterimol/B4: 4.79303	Sterimol/L: 10.5498

Surface and Volume Properties
Accessible surface: 346.809	Positive charged surface: 171.467	Negative charged surface: 116.42	Volume: 163.75
Hydrophobic surface: 266.85	Hydrophilic surface: 79.959

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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Ions/Tautomers related molecules

MMs03273982
PUBCHEM-ZINC05454584