MMsINC Database Search


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

MMsINC code: MMs00337987

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC(OCC)=O)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C23H23N3O4/c1-4-28-21-12-16(7-9-20(21)30-14-22(27)29-5-2)11-17(13-24)23-25-18-8-6-15(3)10-19(18)26-23/h6-12H,4-5,14H2,1-3H3,(H,25,26)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.213 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -5.90791	SlogP: 4.2761	Reactive groups: 1

Topological Properties
Globularity: 0.0146962	Sterimol/B1: 2.42544	Sterimol/B2: 3.22679	Sterimol/B3: 3.58042
Sterimol/B4: 10.4197	Sterimol/L: 23.4455

Surface and Volume Properties
Accessible surface: 747.162	Positive charged surface: 481.317	Negative charged surface: 265.845	Volume: 392.75
Hydrophobic surface: 553.944	Hydrophilic surface: 193.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.