MMsINC Database Search


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

MMsINC code: MMs03281987

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCC(C)C)c1cc(N)ccc1

InChI:

InChI=1/C11H16N2O/c1-8(2)7-13-11(14)9-4-3-5-10(12)6-9/h3-6,8H,7,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0678 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.98264	SlogP: 1.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0325419	Sterimol/B1: 2.41166	Sterimol/B2: 3.20288	Sterimol/B3: 3.58738
Sterimol/B4: 4.99094	Sterimol/L: 14.2362

Surface and Volume Properties
Accessible surface: 429.279	Positive charged surface: 283.237	Negative charged surface: 146.041	Volume: 203.75
Hydrophobic surface: 286.535	Hydrophilic surface: 142.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.