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MMsINC code: MMs02826135

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CCC1[NH+](CCC1)C

InChI:

InChI=1/C21H25NO2/c1-22-15-8-13-19(22)14-16-24-21(23)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1934 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.09819	SlogP: 2.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0792425	Sterimol/B1: 3.49921	Sterimol/B2: 3.97916	Sterimol/B3: 4.67369
Sterimol/B4: 6.97337	Sterimol/L: 16.3654

Surface and Volume Properties
Accessible surface: 635.876	Positive charged surface: 445.295	Negative charged surface: 190.582	Volume: 348.375
Hydrophobic surface: 569.476	Hydrophilic surface: 66.4

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:

MMs02826134
PUBCHEM-ZINC01851940