MMsINC Database Search


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

MMsINC code: MMs01417248

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(=O)NC

InChI:

InChI=1/C15H21N3O4/c1-4-18(5-2)12-8-6-11(7-9-12)14(20)22-10-13(19)17-15(21)16-3/h6-9H,4-5,10H2,1-3H3,(H2,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6343 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.74954	SlogP: 1.1452	Reactive groups: 0

Topological Properties
Globularity: 0.0206819	Sterimol/B1: 2.10223	Sterimol/B2: 2.53423	Sterimol/B3: 4.28823
Sterimol/B4: 7.06555	Sterimol/L: 19.5603

Surface and Volume Properties
Accessible surface: 600.897	Positive charged surface: 423.786	Negative charged surface: 177.111	Volume: 297.375
Hydrophobic surface: 383.657	Hydrophilic surface: 217.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.