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PUBCHEM-ZINC06096355

MMsINC code: MMs03542462

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

OCCNCCNCc1ccccc1

InChI:

InChI=1/C11H18N2O/c14-9-8-12-6-7-13-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8765 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -0.68978	SlogP: 0.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0515339	Sterimol/B1: 2.31232	Sterimol/B2: 3.61349	Sterimol/B3: 3.63227
Sterimol/B4: 3.97907	Sterimol/L: 15.8778

Surface and Volume Properties
Accessible surface: 465.786	Positive charged surface: 347.433	Negative charged surface: 118.353	Volume: 213.5
Hydrophobic surface: 376.083	Hydrophilic surface: 89.703

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03542463
PUBCHEM-ZINC06096355