MMsINC Database Search


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MMsINC code: MMs00971236

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O1CCOc2c1cc1c(N(C=C(C(=O)c3ccccc3)C1=O)Cc1ccc(cc1)C)c2

InChI:

InChI=1/C26H21NO4/c1-17-7-9-18(10-8-17)15-27-16-21(25(28)19-5-3-2-4-6-19)26(29)20-13-23-24(14-22(20)27)31-12-11-30-23/h2-10,13-14,16H,11-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.223 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.63887	SlogP: 5.00232	Reactive groups: 1

Topological Properties
Globularity: 0.0710279	Sterimol/B1: 2.37185	Sterimol/B2: 2.41526	Sterimol/B3: 5.037
Sterimol/B4: 11.7883	Sterimol/L: 16.6817

Surface and Volume Properties
Accessible surface: 682.695	Positive charged surface: 411.538	Negative charged surface: 271.156	Volume: 390.75
Hydrophobic surface: 592.381	Hydrophilic surface: 90.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.