MMsINC Database Search


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MMsINC code: MMs00260517

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCCCCC1

InChI:

InChI=1/C21H26N2O/c24-17(15-22-13-7-1-2-8-14-22)16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,24H,1-2,7-8,13-16H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6281 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.04235	SlogP: 2.8807	Reactive groups: 0

Topological Properties
Globularity: 0.112451	Sterimol/B1: 3.13375	Sterimol/B2: 3.24337	Sterimol/B3: 4.51089
Sterimol/B4: 8.75055	Sterimol/L: 14.5156

Surface and Volume Properties
Accessible surface: 587.061	Positive charged surface: 409.841	Negative charged surface: 166.6	Volume: 342.75
Hydrophobic surface: 556.214	Hydrophilic surface: 30.847

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

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Parent related molecule:

MMs00260516
ASINEX-ZINC02013843