MMsINC Database Search


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MMsINC code: MMs03027733

Type: Neutral
Formula: C₁₂H₂₂N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CCC)CCC

InChI:

InChI=1/C12H22N2O2/c1-3-5-11(15)13-7-9-14(10-8-13)12(16)6-4-2/h3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5552 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -1.32124	SlogP: 1.2574	Reactive groups: 0

Topological Properties
Globularity: 0.0401089	Sterimol/B1: 2.0569	Sterimol/B2: 2.8407	Sterimol/B3: 3.17155
Sterimol/B4: 5.93689	Sterimol/L: 16.3511

Surface and Volume Properties
Accessible surface: 480.657	Positive charged surface: 380.047	Negative charged surface: 100.61	Volume: 241.875
Hydrophobic surface: 374.004	Hydrophilic surface: 106.653

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.