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MMsINC code: MMs02852942

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

Oc1cc2N(CC([NH+](CCc3ccccc3)C)C)C(=O)CCc2cc1

InChI:

InChI=1/C21H26N2O2/c1-16(22(2)13-12-17-6-4-3-5-7-17)15-23-20-14-19(24)10-8-18(20)9-11-21(23)25/h3-8,10,14,16,24H,9,11-13,15H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2935 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.2149	SlogP: 1.81724	Reactive groups: 0

Topological Properties
Globularity: 0.133264	Sterimol/B1: 2.36119	Sterimol/B2: 2.85888	Sterimol/B3: 5.48512
Sterimol/B4: 8.32459	Sterimol/L: 16.5755

Surface and Volume Properties
Accessible surface: 614.32	Positive charged surface: 413.28	Negative charged surface: 201.04	Volume: 355.5
Hydrophobic surface: 516.028	Hydrophilic surface: 98.292

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02852941
PUBCHEM-ZINC02017123