MMsINC Database Search


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

MMsINC code: MMs01021796

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O1CCN(CC1)C(CNC(=O)C(=O)NCCN(C)C)c1cccnc1

InChI:

InChI=1/C17H27N5O3/c1-21(2)7-6-19-16(23)17(24)20-13-15(14-4-3-5-18-12-14)22-8-10-25-11-9-22/h3-5,12,15H,6-11,13H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.74 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -0.5327	SlogP: -0.6556	Reactive groups: 0

Topological Properties
Globularity: 0.0604702	Sterimol/B1: 3.362	Sterimol/B2: 4.23319	Sterimol/B3: 5.00326
Sterimol/B4: 5.57276	Sterimol/L: 19.1883

Surface and Volume Properties
Accessible surface: 641.103	Positive charged surface: 528.518	Negative charged surface: 112.584	Volume: 342.375
Hydrophobic surface: 508.581	Hydrophilic surface: 132.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01021797
CHEMDIV-ZINC06781442