MMsINC Database Search


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

MMsINC code: MMs03946130

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(c1c2c(ccc1)cccc2)c1[n+](C)c([nH]c1)CCC

InChI:

InChI=1/C18H20N2O/c1-3-7-17-19-12-16(20(17)2)18(21)15-11-6-9-13-8-4-5-10-14(13)15/h4-6,8-12,18,21H,3,7H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3897 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.13772	SlogP: 3.48127	Reactive groups: 0

Topological Properties
Globularity: 0.158017	Sterimol/B1: 2.50901	Sterimol/B2: 4.41376	Sterimol/B3: 5.2544
Sterimol/B4: 6.01023	Sterimol/L: 13.9372

Surface and Volume Properties
Accessible surface: 518.285	Positive charged surface: 347.569	Negative charged surface: 162.078	Volume: 292.125
Hydrophobic surface: 390.161	Hydrophilic surface: 128.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.