MMsINC Database Search


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

MMsINC code: MMs00322166

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O1CCN(CC1)CC(=O)NCCNC(=O)c1ccccc1

InChI:

InChI=1/C15H21N3O3/c19-14(12-18-8-10-21-11-9-18)16-6-7-17-15(20)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0979 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.89295	SlogP: -0.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0174255	Sterimol/B1: 2.94733	Sterimol/B2: 3.1992	Sterimol/B3: 3.41723
Sterimol/B4: 5.09467	Sterimol/L: 19.3981

Surface and Volume Properties
Accessible surface: 567.153	Positive charged surface: 413.592	Negative charged surface: 153.561	Volume: 285.75
Hydrophobic surface: 464.552	Hydrophilic surface: 102.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs00322167
ASINEX-ZINC04264588