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CHEMDIV-ZINC03614370

MMsINC code: MMs00911258

Type: Ionized
Formula: C₂₆H₂₉N₂O₃+

SMILES:

O1c2cc(ccc2OC1)C([NH+](Cc1ccccc1)C)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C26H28N2O3/c1-18(2)20-9-12-22(13-10-20)27-26(29)25(28(3)16-19-7-5-4-6-8-19)21-11-14-23-24(15-21)31-17-30-23/h4-15,18,25H,16-17H2,1-3H3,(H,27,29)/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.529 g/mol	logS: -6.45573	SlogP: 4.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0737545	Sterimol/B1: 2.92754	Sterimol/B2: 3.55842	Sterimol/B3: 5.00187
Sterimol/B4: 9.82494	Sterimol/L: 19.1618

Surface and Volume Properties
Accessible surface: 741.961	Positive charged surface: 492.784	Negative charged surface: 249.177	Volume: 430.625
Hydrophobic surface: 608.607	Hydrophilic surface: 133.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00911257
CHEMDIV-ZINC03614370