MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03556110

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O=C1c2c(cccc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)/C1C(=O)c1ccccc1

InChI:

InChI=1/C26H21NO3/c1-27(2)19-14-12-17(13-15-19)16-22-23(24(28)18-8-4-3-5-9-18)26(30)21-11-7-6-10-20(21)25(22)29/h3-16,23H,1-2H3/b22-16-/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.881 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -6.20999	SlogP: 4.7143	Reactive groups: 1

Topological Properties
Globularity: 0.0664317	Sterimol/B1: 3.10732	Sterimol/B2: 3.15233	Sterimol/B3: 4.63413
Sterimol/B4: 8.77019	Sterimol/L: 17.9025

Surface and Volume Properties
Accessible surface: 665.817	Positive charged surface: 402.603	Negative charged surface: 263.214	Volume: 385.125
Hydrophobic surface: 605.575	Hydrophilic surface: 60.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs03556111
PUBCHEM-ZINC06135769