MMsINC Database Search


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MMsINC code: MMs00870861

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(CCCC)c1cc(ccc1)C[NH+]1CCCCC1c1cccnc1

InChI:

InChI=1/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3093 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -3.59043	SlogP: 3.9325	Reactive groups: 0

Topological Properties
Globularity: 0.126768	Sterimol/B1: 3.35114	Sterimol/B2: 5.31322	Sterimol/B3: 5.37265
Sterimol/B4: 6.69682	Sterimol/L: 16.689

Surface and Volume Properties
Accessible surface: 640.37	Positive charged surface: 484.49	Negative charged surface: 155.88	Volume: 356.25
Hydrophobic surface: 586.553	Hydrophilic surface: 53.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00870860
CHEMDIV-ZINC02119141