MMsINC Database Search


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

MMsINC code: MMs01159650

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCC

InChI:

InChI=1/C14H20N2O3/c1-2-7-15-13(17)12-5-3-4-8-16(12)14(18)11-6-9-19-10-11/h6,9-10,12H,2-5,7-8H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6046 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.47937	SlogP: 1.8005	Reactive groups: 0

Topological Properties
Globularity: 0.091326	Sterimol/B1: 3.3212	Sterimol/B2: 3.497	Sterimol/B3: 5.64023
Sterimol/B4: 5.99518	Sterimol/L: 13.4633

Surface and Volume Properties
Accessible surface: 501.054	Positive charged surface: 332.941	Negative charged surface: 168.113	Volume: 258
Hydrophobic surface: 414.244	Hydrophilic surface: 86.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.