MMsINC Database Search


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

MMsINC code: MMs01206528

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(cc1C)C

InChI:

InChI=1/C23H30N2O4/c1-5-29-23(27)19-9-11-24(12-10-19)22(26)21-16(2)13-17(3)25(21)15-18-7-6-8-20(14-18)28-4/h6-8,13-14,19H,5,9-12,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1993 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -3.25155	SlogP: 3.84354	Reactive groups: 0

Topological Properties
Globularity: 0.225694	Sterimol/B1: 2.5963	Sterimol/B2: 5.67402	Sterimol/B3: 6.74704
Sterimol/B4: 6.79827	Sterimol/L: 16.4515

Surface and Volume Properties
Accessible surface: 695.408	Positive charged surface: 494.723	Negative charged surface: 200.685	Volume: 402.875
Hydrophobic surface: 605.634	Hydrophilic surface: 89.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.