MMsINC Database Search


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

MMsINC code: MMs00471401

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CC1c1ccccc1)NC1CCCCC1

InChI:

InChI=1/C16H22N2O/c19-16(17-13-9-5-2-6-10-13)18-15-11-14(15)12-7-3-1-4-8-12/h1,3-4,7-8,13-15H,2,5-6,9-11H2,(H2,17,18,19)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8059 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.13001	SlogP: 3.1744	Reactive groups: 1

Topological Properties
Globularity: 0.0564809	Sterimol/B1: 2.78771	Sterimol/B2: 3.31584	Sterimol/B3: 4.0152
Sterimol/B4: 6.12152	Sterimol/L: 16.6588

Surface and Volume Properties
Accessible surface: 537.326	Positive charged surface: 364.614	Negative charged surface: 172.712	Volume: 273.25
Hydrophobic surface: 453.852	Hydrophilic surface: 83.474

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