MMsINC Database Search


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

MMsINC code: MMs01584966

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)NC(=O)NCCCOCC

InChI:

InChI=1/C18H21N3O5/c1-2-25-11-5-10-19-18(24)21-16(22)12-26-17(23)15-9-8-13-6-3-4-7-14(13)20-15/h3-4,6-9H,2,5,10-12H2,1H3,(H2,19,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3387 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.58079	SlogP: 1.644	Reactive groups: 0

Topological Properties
Globularity: 0.00464226	Sterimol/B1: 2.37516	Sterimol/B2: 2.3762	Sterimol/B3: 4.79639
Sterimol/B4: 5.28449	Sterimol/L: 24.1923

Surface and Volume Properties
Accessible surface: 683.239	Positive charged surface: 454.138	Negative charged surface: 223.565	Volume: 339
Hydrophobic surface: 479.651	Hydrophilic surface: 203.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.