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PUBCHEM-ZINC03735450

MMsINC code: MMs03063538

Type: Ionized
Formula: C₂₆H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OCC)ccc1

InChI:

InChI=1/C26H26N2O2/c1-2-29-20-10-6-9-19(15-20)25-26-22(13-14-27-25)23-16-21(11-12-24(23)28-26)30-17-18-7-4-3-5-8-18/h3-12,15-16,25,27-28H,2,13-14,17H2,1H3/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4897 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.514 g/mol	logS: -5.69145	SlogP: 4.71637	Reactive groups: 0

Topological Properties
Globularity: 0.0422411	Sterimol/B1: 2.64459	Sterimol/B2: 2.78783	Sterimol/B3: 5.63723
Sterimol/B4: 7.56682	Sterimol/L: 23.4518

Surface and Volume Properties
Accessible surface: 734.587	Positive charged surface: 499.061	Negative charged surface: 230.307	Volume: 410.5
Hydrophobic surface: 643.251	Hydrophilic surface: 91.336

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: 0

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Parent related molecule:

MMs03063537
PUBCHEM-ZINC03735450