MMsINC Database Search


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

MMsINC code: MMs00269350

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CCCCC1C)C

InChI:

InChI=1/C17H27N5O2/c1-5-9-22-13(11-21-10-7-6-8-12(21)2)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.65016 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -2.00194	SlogP: 2.8421	Reactive groups: 0

Topological Properties
Globularity: 0.163132	Sterimol/B1: 2.09664	Sterimol/B2: 3.02865	Sterimol/B3: 5.49617
Sterimol/B4: 9.82453	Sterimol/L: 14.7269

Surface and Volume Properties
Accessible surface: 582.973	Positive charged surface: 460.476	Negative charged surface: 122.497	Volume: 330.125
Hydrophobic surface: 452.859	Hydrophilic surface: 130.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00269351
ASINEX-ZINC02334765