MMsINC Database Search


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MMsINC code: MMs02903287

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCCCCCc1cccnc1

InChI:

InChI=1/C11H17NO/c13-9-4-2-1-3-6-11-7-5-8-12-10-11/h5,7-8,10,13H,1-4,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1239 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.39321	SlogP: 2.17677	Reactive groups: 0

Topological Properties
Globularity: 0.061808	Sterimol/B1: 2.42057	Sterimol/B2: 2.78882	Sterimol/B3: 3.56496
Sterimol/B4: 4.82375	Sterimol/L: 15.5907

Surface and Volume Properties
Accessible surface: 434.878	Positive charged surface: 339.597	Negative charged surface: 95.281	Volume: 199.25
Hydrophobic surface: 364.739	Hydrophilic surface: 70.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.