MMsINC Database Search


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

MMsINC code: MMs03217097

Type: Ionized
Formula: C₁₆H₂₀NO₂-

SMILES:

O=C([O-])C1CCc2c1cc(N)c(c2)C1CCCCC1

InChI:

InChI=1/C16H21NO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7,17H2,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2945 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.60526	SlogP: 2.09617	Reactive groups: 0

Topological Properties
Globularity: 0.0827274	Sterimol/B1: 3.373	Sterimol/B2: 3.4997	Sterimol/B3: 3.58331
Sterimol/B4: 5.80251	Sterimol/L: 14.3812

Surface and Volume Properties
Accessible surface: 486.109	Positive charged surface: 338.296	Negative charged surface: 147.813	Volume: 261.625
Hydrophobic surface: 359.129	Hydrophilic surface: 126.98

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

Parent related molecule:

MMs03217096
PUBCHEM-ZINC05161647