MMsINC Database Search


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

MMsINC code: MMs03714931

Type: Neutral
Formula: C₁₀H₂₂N₂O₂

SMILES:

OCC(NCC(=O)NC(CC)C)CC

InChI:

InChI=1/C10H22N2O2/c1-4-8(3)12-10(14)6-11-9(5-2)7-13/h8-9,11,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9632 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: -0.71268	SlogP: 0.2616	Reactive groups: 0

Topological Properties
Globularity: 0.060674	Sterimol/B1: 2.59146	Sterimol/B2: 2.98376	Sterimol/B3: 3.04179
Sterimol/B4: 5.79298	Sterimol/L: 13.263

Surface and Volume Properties
Accessible surface: 469.133	Positive charged surface: 361.734	Negative charged surface: 107.399	Volume: 220.375
Hydrophobic surface: 313.117	Hydrophilic surface: 156.016

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.