MMsINC Database Search


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

VITASM-ZINC04723065

MMsINC code: MMs03960415

Type: Ionized
Formula: C₂₄H₂₃N₂O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C24H24N2O4/c25-15-20(23(27)26-21-4-2-1-3-5-21)14-17-8-12-22(13-9-17)30-16-18-6-10-19(11-7-18)24(28)29/h6-14,21H,1-5,16H2,(H,26,27)(H,28,29)/p-1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1637 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.458 g/mol	logS: -5.94306	SlogP: 3.25138	Reactive groups: 0

Topological Properties
Globularity: 0.0415128	Sterimol/B1: 3.34821	Sterimol/B2: 3.96275	Sterimol/B3: 5.90202
Sterimol/B4: 6.22443	Sterimol/L: 20.3369

Surface and Volume Properties
Accessible surface: 728.399	Positive charged surface: 427.698	Negative charged surface: 300.701	Volume: 395.25
Hydrophobic surface: 531.712	Hydrophilic surface: 196.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03960414
VITASM-ZINC04723065