MMsINC Database Search


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MMsINC code: MMs00871308

Type: Ionized
Formula: C₁₉H₂₈NO₂+

SMILES:

O(Cc1ccccc1)CCOC(C#CC[NH+]1CCCCC1)C

InChI:

InChI=1/C19H27NO2/c1-18(9-8-14-20-12-6-3-7-13-20)22-16-15-21-17-19-10-4-2-5-11-19/h2,4-5,10-11,18H,3,6-7,12-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9513 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -3.52682	SlogP: 1.94691	Reactive groups: 0

Topological Properties
Globularity: 0.108808	Sterimol/B1: 2.06737	Sterimol/B2: 2.46496	Sterimol/B3: 5.6339
Sterimol/B4: 8.88021	Sterimol/L: 15.4242

Surface and Volume Properties
Accessible surface: 636.204	Positive charged surface: 477.251	Negative charged surface: 158.953	Volume: 334.25
Hydrophobic surface: 554.955	Hydrophilic surface: 81.249

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:

MMs00871307
CHEMDIV-ZINC02182883