MMsINC Database Search


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

MMsINC code: MMs02342700

Type: Neutral
Formula: C₁₄H₁₇N₂O+

SMILES:

O=C(N)c1cc2c([n+](c1)CCCC)cccc2

InChI:

InChI=1/C14H16N2O/c1-2-3-8-16-10-12(14(15)17)9-11-6-4-5-7-13(11)16/h4-7,9-10H,2-3,8H2,1H3,(H-,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5465 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -3.13936	SlogP: 2.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0682482	Sterimol/B1: 2.09536	Sterimol/B2: 4.12948	Sterimol/B3: 4.54969
Sterimol/B4: 6.70892	Sterimol/L: 13.3371

Surface and Volume Properties
Accessible surface: 461.838	Positive charged surface: 307.955	Negative charged surface: 148.517	Volume: 236.25
Hydrophobic surface: 311.62	Hydrophilic surface: 150.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.