MMsINC Database Search


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

MMsINC code: MMs02851171

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=C1c2n(c3c(c2CCC1C)cccc3)CC[NH+](CC)CC

InChI:

InChI=1/C19H26N2O/c1-4-20(5-2)12-13-21-17-9-7-6-8-15(17)16-11-10-14(3)19(22)18(16)21/h6-9,14H,4-5,10-13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5344 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.02387	SlogP: 2.59737	Reactive groups: 0

Topological Properties
Globularity: 0.180323	Sterimol/B1: 2.21078	Sterimol/B2: 5.54005	Sterimol/B3: 6.12661
Sterimol/B4: 6.14155	Sterimol/L: 13.784

Surface and Volume Properties
Accessible surface: 532.403	Positive charged surface: 392.173	Negative charged surface: 134.802	Volume: 323.625
Hydrophobic surface: 460.713	Hydrophilic surface: 71.69

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

Parent related molecule:

MMs02851170
PUBCHEM-ZINC02014549