MMsINC Database Search


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

MMsINC code: MMs02856064

Type: Ionized
Formula: C₁₉H₂₆N+

SMILES:

[NH+](C(CCc1ccccc1)c1ccccc1)(CC)CC

InChI:

InChI=1/C19H25N/c1-3-20(4-2)19(18-13-9-6-10-14-18)16-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4033 kcal/mol

Physical Properties
Molecular Weight: 268.424 g/mol	logS: -3.9175	SlogP: 3.38067	Reactive groups: 0

Topological Properties
Globularity: 0.241849	Sterimol/B1: 2.32423	Sterimol/B2: 2.49282	Sterimol/B3: 6.57098
Sterimol/B4: 8.58672	Sterimol/L: 14.4633

Surface and Volume Properties
Accessible surface: 551.503	Positive charged surface: 347.906	Negative charged surface: 203.597	Volume: 314.375
Hydrophobic surface: 498.469	Hydrophilic surface: 53.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02856063
PUBCHEM-ZINC02020764