MMsINC Database Search


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

MMsINC code: MMs03026634

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N=1c2c(CCC(c3ccccc3)C=1NCCC)cccc2

InChI:

InChI=1/C19H22N2/c1-2-14-20-19-17(15-8-4-3-5-9-15)13-12-16-10-6-7-11-18(16)21-19/h3-11,17H,2,12-14H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7475 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.30029	SlogP: 4.44617	Reactive groups: 0

Topological Properties
Globularity: 0.0950644	Sterimol/B1: 1.969	Sterimol/B2: 3.51817	Sterimol/B3: 4.09326
Sterimol/B4: 9.22692	Sterimol/L: 14.2449

Surface and Volume Properties
Accessible surface: 547.181	Positive charged surface: 362.786	Negative charged surface: 184.395	Volume: 298.75
Hydrophobic surface: 513.751	Hydrophilic surface: 33.43

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

Ions/Tautomers related molecules: no related molecules available.