MMsINC Database Search


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MMsINC code: MMs02635864

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

Oc1ccc(cc1N)C1CCCCC1

InChI:

InChI=1/C12H17NO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h6-9,14H,1-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9759 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.69179	SlogP: 3.0221	Reactive groups: 0

Topological Properties
Globularity: 0.121773	Sterimol/B1: 2.9087	Sterimol/B2: 3.47313	Sterimol/B3: 3.78817
Sterimol/B4: 5.1505	Sterimol/L: 12.5797

Surface and Volume Properties
Accessible surface: 404.896	Positive charged surface: 300.638	Negative charged surface: 104.257	Volume: 201.5
Hydrophobic surface: 302.325	Hydrophilic surface: 102.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.