MMsINC Database Search


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MMsINC code: MMs02209212

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O1CN(CCC1(C)c1ccccc1)C

InChI:

InChI=1/C12H17NO/c1-12(8-9-13(2)10-14-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8106 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.78229	SlogP: 2.5229	Reactive groups: 0

Topological Properties
Globularity: 0.113419	Sterimol/B1: 1.97263	Sterimol/B2: 3.54442	Sterimol/B3: 3.70708
Sterimol/B4: 4.60737	Sterimol/L: 12.8312

Surface and Volume Properties
Accessible surface: 403.214	Positive charged surface: 294.448	Negative charged surface: 108.766	Volume: 205.5
Hydrophobic surface: 367.791	Hydrophilic surface: 35.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.