MMsINC Database Search


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

MMsINC code: MMs02674292

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ccccc1CC)NC1CC1

InChI:

InChI=1/C12H16N2O/c1-2-9-5-3-4-6-11(9)14-12(15)13-10-7-8-10/h3-6,10H,2,7-8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0423 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.65626	SlogP: 2.53287	Reactive groups: 0

Topological Properties
Globularity: 0.054087	Sterimol/B1: 2.33438	Sterimol/B2: 2.55014	Sterimol/B3: 3.61555
Sterimol/B4: 7.52268	Sterimol/L: 12.9822

Surface and Volume Properties
Accessible surface: 444.117	Positive charged surface: 289.177	Negative charged surface: 154.94	Volume: 216.375
Hydrophobic surface: 326.843	Hydrophilic surface: 117.274

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.