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MMsINC code: MMs02394855

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C20H25NO/c1-3-21(4-2)16-17-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3/p+1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.046 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.83736	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0947874	Sterimol/B1: 2.45031	Sterimol/B2: 4.99017	Sterimol/B3: 5.34146
Sterimol/B4: 5.56451	Sterimol/L: 15.1648

Surface and Volume Properties
Accessible surface: 612.409	Positive charged surface: 426.437	Negative charged surface: 185.972	Volume: 335
Hydrophobic surface: 547.108	Hydrophilic surface: 65.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02394854
NCID-ZINC04706227