MMsINC Database Search


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MMsINC code: MMs02864274

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

n1ccc(cc1)CC(CC(C)C)C

InChI:

InChI=1/C12H19N/c1-10(2)8-11(3)9-12-4-6-13-7-5-12/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6316 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -3.69198	SlogP: 3.30627	Reactive groups: 0

Topological Properties
Globularity: 0.110971	Sterimol/B1: 2.24894	Sterimol/B2: 2.61782	Sterimol/B3: 4.29094
Sterimol/B4: 5.08671	Sterimol/L: 12.8358

Surface and Volume Properties
Accessible surface: 416.054	Positive charged surface: 307.593	Negative charged surface: 108.461	Volume: 207.5
Hydrophobic surface: 343.538	Hydrophilic surface: 72.516

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

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.