MMsINC Database Search


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MMsINC code: MMs03327298

Type: Neutral
Formula: C₁₀H₁₈N₂O

SMILES:

O=C(NC1CC1)CN1CCCCC1

InChI:

InChI=1/C10H18N2O/c13-10(11-9-4-5-9)8-12-6-2-1-3-7-12/h9H,1-8H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4986 kcal/mol

Physical Properties
Molecular Weight: 182.267 g/mol	logS: -0.96753	SlogP: 0.7509	Reactive groups: 0

Topological Properties
Globularity: 0.0604885	Sterimol/B1: 3.00038	Sterimol/B2: 3.19613	Sterimol/B3: 3.36979
Sterimol/B4: 4.38569	Sterimol/L: 13.3365

Surface and Volume Properties
Accessible surface: 424.384	Positive charged surface: 333.682	Negative charged surface: 90.7029	Volume: 198.5
Hydrophobic surface: 334.167	Hydrophilic surface: 90.217

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03327299
PUBCHEM-ZINC05624777