MMsINC Database Search


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

MMsINC code: MMs01580587

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CCn1c(C)c(cc1C)C(=O)COC(=O)c1ccncc1

InChI:

InChI=1/C23H24N2O4/c1-16-14-21(22(26)15-29-23(27)19-8-11-24-12-9-19)17(2)25(16)13-10-18-4-6-20(28-3)7-5-18/h4-9,11-12,14H,10,13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.055 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -3.45148	SlogP: 4.05731	Reactive groups: 0

Topological Properties
Globularity: 0.0111649	Sterimol/B1: 2.28329	Sterimol/B2: 2.85675	Sterimol/B3: 3.11693
Sterimol/B4: 8.43041	Sterimol/L: 23.7127

Surface and Volume Properties
Accessible surface: 699.587	Positive charged surface: 465.413	Negative charged surface: 234.174	Volume: 389.375
Hydrophobic surface: 598.411	Hydrophilic surface: 101.176

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.