MMsINC Database Search


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

MMsINC code: MMs00258634

Type: Ionized
Formula: C₁₉H₂₂NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC#CC[NH+](C)C

InChI:

InChI=1/C19H21NO/c1-20(2)15-9-10-16-21-19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6399 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -4.07072	SlogP: 2.03601	Reactive groups: 0

Topological Properties
Globularity: 0.125232	Sterimol/B1: 4.12768	Sterimol/B2: 4.37276	Sterimol/B3: 5.68962
Sterimol/B4: 6.16802	Sterimol/L: 14.6023

Surface and Volume Properties
Accessible surface: 596.902	Positive charged surface: 404.582	Negative charged surface: 192.319	Volume: 313.25
Hydrophobic surface: 492.479	Hydrophilic surface: 104.423

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

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:

MMs00258633
ASINEX-ZINC01821071