MMsINC Database Search


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

MMsINC code: MMs00303918

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

Oc1ccccc1C([NH+]1CCCCC1)C#Cc1ccccc1

InChI:

InChI=1/C20H21NO/c22-20-12-6-5-11-18(20)19(21-15-7-2-8-16-21)14-13-17-9-3-1-4-10-17/h1,3-6,9-12,19,22H,2,7-8,15-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.402 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -4.32028	SlogP: 2.64931	Reactive groups: 0

Topological Properties
Globularity: 0.109175	Sterimol/B1: 3.83618	Sterimol/B2: 4.26746	Sterimol/B3: 5.4179
Sterimol/B4: 7.068	Sterimol/L: 14.858

Surface and Volume Properties
Accessible surface: 578.298	Positive charged surface: 374.079	Negative charged surface: 204.219	Volume: 316.5
Hydrophobic surface: 519.694	Hydrophilic surface: 58.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00303917
ASINEX-ZINC04104349