MMsINC Database Search


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

MMsINC code: MMs01764465

Type: Neutral
Formula: C₂₄H₃₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)c1n(c2c(cccc2)c1C)CC(O)CN(CC)CC

InChI:

InChI=1/C24H30N2O3/c1-5-25(6-2)15-19(27)16-26-22-10-8-7-9-21(22)17(3)23(26)24(28)18-11-13-20(29-4)14-12-18/h7-14,19,27H,5-6,15-16H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.435 kcal/mol

Physical Properties
Molecular Weight: 394.515 g/mol	logS: -4.35514	SlogP: 4.15842	Reactive groups: 0

Topological Properties
Globularity: 0.15281	Sterimol/B1: 2.73533	Sterimol/B2: 3.52624	Sterimol/B3: 5.28186
Sterimol/B4: 10.4434	Sterimol/L: 16.1011

Surface and Volume Properties
Accessible surface: 691.813	Positive charged surface: 462.103	Negative charged surface: 224.451	Volume: 408.625
Hydrophobic surface: 597.56	Hydrophilic surface: 94.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01764466
IBS-ZINC01253488