MMsINC Database Search


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MMsINC code: MMs00264173

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCCCNCc1ccccc1

InChI:

InChI=1/C11H17NO/c13-9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0852 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.32638	SlogP: 1.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0631715	Sterimol/B1: 2.0971	Sterimol/B2: 3.61013	Sterimol/B3: 3.6812
Sterimol/B4: 4.09617	Sterimol/L: 15.5183

Surface and Volume Properties
Accessible surface: 441.574	Positive charged surface: 316.339	Negative charged surface: 125.235	Volume: 200
Hydrophobic surface: 366.15	Hydrophilic surface: 75.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00264174
ASINEX-ZINC02134998