MMsINC Database Search


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

MMsINC code: MMs00063148

Type: Neutral
Formula: C₁₆H₂₆N₆O₂

SMILES:

O=C1N(CCC)C(=O)N(c2nc(n(c12)CCC)N1CCNCC1)C

InChI:

InChI=1/C16H26N6O2/c1-4-8-21-12-13(18-15(21)20-10-6-17-7-11-20)19(3)16(24)22(9-5-2)14(12)23/h17H,4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4525 kcal/mol

Physical Properties
Molecular Weight: 334.424 g/mol	logS: -2.19122	SlogP: 1.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0731702	Sterimol/B1: 2.0771	Sterimol/B2: 3.58332	Sterimol/B3: 3.76321
Sterimol/B4: 10.0372	Sterimol/L: 16.3708

Surface and Volume Properties
Accessible surface: 596.328	Positive charged surface: 492.497	Negative charged surface: 103.83	Volume: 326.75
Hydrophobic surface: 442.886	Hydrophilic surface: 153.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00063149
ASINEX-ZINC00042960