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PUBCHEM-ZINC06039642

MMsINC code: MMs03508480

Type: Neutral
Formula: C₁₁H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)CC)CCCC

InChI:

InChI=1/C11H22N2O/c1-3-5-6-11(14)13-9-7-12(4-2)8-10-13/h3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7526 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -1.27063	SlogP: 1.3407	Reactive groups: 0

Topological Properties
Globularity: 0.0507397	Sterimol/B1: 2.74648	Sterimol/B2: 3.29439	Sterimol/B3: 3.76361
Sterimol/B4: 4.62086	Sterimol/L: 15.2572

Surface and Volume Properties
Accessible surface: 452.601	Positive charged surface: 374.201	Negative charged surface: 78.4001	Volume: 222.25
Hydrophobic surface: 375.591	Hydrophilic surface: 77.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03508481
PUBCHEM-ZINC06039642