MMsINC Database Search


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MMsINC code: MMs00690490

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O=C1CCCCC1C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H25NO/c23-21-14-8-7-13-20(21)17-22(15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9206 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.03719	SlogP: 3.5638	Reactive groups: 0

Topological Properties
Globularity: 0.257087	Sterimol/B1: 2.5404	Sterimol/B2: 3.43039	Sterimol/B3: 4.90966
Sterimol/B4: 8.82558	Sterimol/L: 14.2025

Surface and Volume Properties
Accessible surface: 576.346	Positive charged surface: 390.626	Negative charged surface: 185.721	Volume: 337.25
Hydrophobic surface: 559.375	Hydrophilic surface: 16.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00690489
CHEMBRIDGE-ZINC01225614