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MMsINC code: MMs01456219

Type: Ionized
Formula: C₂₄H₂₅N₂O₂+

SMILES:

O=C(c1ccc(cc1)C(=O)NCC([NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H24N2O2/c1-26(2)22(18-9-5-3-6-10-18)17-25-24(28)21-15-13-20(14-16-21)23(27)19-11-7-4-8-12-19/h3-16,22H,17H2,1-2H3,(H,25,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3701 kcal/mol

Physical Properties
Molecular Weight: 373.476 g/mol	logS: -5.24522	SlogP: 2.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0531491	Sterimol/B1: 2.24299	Sterimol/B2: 4.03136	Sterimol/B3: 4.26513
Sterimol/B4: 6.81629	Sterimol/L: 20.7496

Surface and Volume Properties
Accessible surface: 670.667	Positive charged surface: 430.869	Negative charged surface: 239.798	Volume: 388.875
Hydrophobic surface: 576.508	Hydrophilic surface: 94.159

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

search links for this molecule:

Parent related molecule:

MMs01456218
ENAMINE-ZINC03459400