MMsINC Database Search


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

MMsINC code: MMs00353636

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O\N=C(\CCCC)/c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C14H18N2O/c1-3-4-8-13(16-17)14-10(2)15-12-9-6-5-7-11(12)14/h5-7,9,15,17H,3-4,8H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4024 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.34787	SlogP: 3.84482	Reactive groups: 0

Topological Properties
Globularity: 0.16357	Sterimol/B1: 2.74348	Sterimol/B2: 3.63509	Sterimol/B3: 5.29052
Sterimol/B4: 6.70955	Sterimol/L: 12.5684

Surface and Volume Properties
Accessible surface: 480.405	Positive charged surface: 308.84	Negative charged surface: 167.291	Volume: 244
Hydrophobic surface: 362.358	Hydrophilic surface: 118.047

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