MMsINC Database Search


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MMsINC code: MMs02219143

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N#CC(CC)(CC)c1ccccc1

InChI:

InChI=1/C12H15N/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7621 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.23126	SlogP: 3.26798	Reactive groups: 0

Topological Properties
Globularity: 0.268159	Sterimol/B1: 2.95339	Sterimol/B2: 4.11108	Sterimol/B3: 4.62091
Sterimol/B4: 4.72403	Sterimol/L: 11.0183

Surface and Volume Properties
Accessible surface: 385.303	Positive charged surface: 212.35	Negative charged surface: 172.953	Volume: 195.875
Hydrophobic surface: 289.572	Hydrophilic surface: 95.731

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: no related molecules available.