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MMsINC code: MMs00317339

Type: Ionized
Formula: C₂₁H₂₈NO₃+

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C21H27NO3/c23-19(15-22-13-5-2-6-14-22)17-25-21-11-9-20(10-12-21)24-16-18-7-3-1-4-8-18/h1,3-4,7-12,19,23H,2,5-6,13-17H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8096 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -3.67865	SlogP: 2.3405	Reactive groups: 0

Topological Properties
Globularity: 0.0279244	Sterimol/B1: 3.307	Sterimol/B2: 3.75277	Sterimol/B3: 3.75728
Sterimol/B4: 4.07359	Sterimol/L: 22.742

Surface and Volume Properties
Accessible surface: 671.599	Positive charged surface: 481.175	Negative charged surface: 190.424	Volume: 357.5
Hydrophobic surface: 613.563	Hydrophilic surface: 58.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00317338
ASINEX-ZINC04197154