MMsINC Database Search


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

MMsINC code: MMs01904148

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(CN1CCCCC1CC)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C19H26N2O/c1-4-15-7-5-6-10-21(15)12-18(22)19-14(3)20-17-11-13(2)8-9-16(17)19/h8-9,11,15,20H,4-7,10,12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6249 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.94802	SlogP: 4.23194	Reactive groups: 0

Topological Properties
Globularity: 0.0615507	Sterimol/B1: 2.35598	Sterimol/B2: 2.98781	Sterimol/B3: 4.86377
Sterimol/B4: 6.92247	Sterimol/L: 16.043

Surface and Volume Properties
Accessible surface: 564.9	Positive charged surface: 380.518	Negative charged surface: 177.872	Volume: 314.875
Hydrophobic surface: 492.63	Hydrophilic surface: 72.27

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

MMs01904149
IBS-ZINC04871563