MMsINC Database Search


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MMsINC code: MMs02901871

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(C1CCCCC1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0162 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.62728	SlogP: 2.9803	Reactive groups: 0

Topological Properties
Globularity: 0.0691563	Sterimol/B1: 2.50281	Sterimol/B2: 2.87476	Sterimol/B3: 3.78785
Sterimol/B4: 5.11016	Sterimol/L: 13.3258

Surface and Volume Properties
Accessible surface: 419.736	Positive charged surface: 299.687	Negative charged surface: 120.049	Volume: 201.875
Hydrophobic surface: 351.725	Hydrophilic surface: 68.011

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: no related molecules available.