MMsINC Database Search


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MMsINC code: MMs02151719

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(CC[NH+]1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(13-16-21-14-5-2-6-15-21)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12,20,22H,2,5-6,13-16H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6416 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.4117	SlogP: 2.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0620617	Sterimol/B1: 2.80906	Sterimol/B2: 3.49065	Sterimol/B3: 3.58744
Sterimol/B4: 5.65656	Sterimol/L: 18.7766

Surface and Volume Properties
Accessible surface: 600.648	Positive charged surface: 423.883	Negative charged surface: 172.486	Volume: 324.75
Hydrophobic surface: 540.397	Hydrophilic surface: 60.251

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:

MMs02151718
MAYBRIDGE-ZINC01036354