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MMsINC code: MMs01387391

Type: Ionized
Formula: C₂₃H₂₅N₂O₂+

SMILES:

O(c1cc(ccc1)C(=O)NCC([NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-25(2)22(18-10-5-3-6-11-18)17-24-23(26)19-12-9-15-21(16-19)27-20-13-7-4-8-14-20/h3-16,22H,17H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9362 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -4.95512	SlogP: 3.19	Reactive groups: 0

Topological Properties
Globularity: 0.0899273	Sterimol/B1: 2.57011	Sterimol/B2: 4.37281	Sterimol/B3: 5.90941
Sterimol/B4: 6.8895	Sterimol/L: 17.8165

Surface and Volume Properties
Accessible surface: 666.035	Positive charged surface: 431.389	Negative charged surface: 234.647	Volume: 380.375
Hydrophobic surface: 589.029	Hydrophilic surface: 77.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01387390
ENAMINE-ZINC03347649