MMsINC Database Search


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

MMsINC code: MMs01498486

Type: Tautomer
Formula: C₁₃H₂₂N₄O₃

SMILES:

O=C1NCCN(C1)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C13H22N4O3/c18-11-8-17(7-6-14-11)9-12(19)16-13(20)15-10-4-2-1-3-5-10/h10H,1-9H2,(H,14,18)(H2,15,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0033 kcal/mol

Physical Properties
Molecular Weight: 282.344 g/mol	logS: -1.68208	SlogP: -0.4233	Reactive groups: 0

Topological Properties
Globularity: 0.0320632	Sterimol/B1: 2.99794	Sterimol/B2: 3.39232	Sterimol/B3: 4.15193
Sterimol/B4: 4.15469	Sterimol/L: 17.2124

Surface and Volume Properties
Accessible surface: 534.47	Positive charged surface: 419.565	Negative charged surface: 114.905	Volume: 267.75
Hydrophobic surface: 362.555	Hydrophilic surface: 171.915

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs01498485
ENAMINE-ZINC03540258