MMsINC Database Search


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MMsINC code: MMs02627416

Type: Neutral
Formula: C₉H₁₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)N(CC)CC

InChI:

InChI=1/C9H18N2O2/c1-3-10(4-2)9(12)11-5-7-13-8-6-11/h3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.503 kcal/mol

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -0.33825	SlogP: 0.7804	Reactive groups: 0

Topological Properties
Globularity: 0.119817	Sterimol/B1: 2.66232	Sterimol/B2: 2.82872	Sterimol/B3: 3.25127
Sterimol/B4: 5.92141	Sterimol/L: 11.5685

Surface and Volume Properties
Accessible surface: 387.703	Positive charged surface: 311.447	Negative charged surface: 76.2563	Volume: 191.125
Hydrophobic surface: 303.908	Hydrophilic surface: 83.795

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: no related molecules available.