MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03442606

Type: Neutral
Formula: C₉H₁₈N₂O₂

SMILES:

O=C(NC(CNC(=O)CC)C)CC

InChI:

InChI=1/C9H18N2O2/c1-4-8(12)10-6-7(3)11-9(13)5-2/h7H,4-6H2,1-3H3,(H,10,12)(H,11,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.53368 kcal/mol

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -0.68115	SlogP: 0.4273	Reactive groups: 0

Topological Properties
Globularity: 0.057902	Sterimol/B1: 2.94612	Sterimol/B2: 3.03688	Sterimol/B3: 3.09583
Sterimol/B4: 6.21583	Sterimol/L: 13.3396

Surface and Volume Properties
Accessible surface: 439.464	Positive charged surface: 319.555	Negative charged surface: 119.91	Volume: 197.75
Hydrophobic surface: 297.701	Hydrophilic surface: 141.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.