MMsINC Database Search


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

MMsINC code: MMs01832285

Type: Neutral
Formula: C₁₇H₂₅N₇O₅

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C17H25N7O5/c1-4-29-17(28)23-7-5-22(6-8-23)10-12-19-14-13(24(12)9-11(18)25)15(26)21(3)16(27)20(14)2/h4-10H2,1-3H3,(H2,18,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7124 kcal/mol

Physical Properties
Molecular Weight: 407.431 g/mol	logS: -1.28961	SlogP: -0.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0912358	Sterimol/B1: 2.86745	Sterimol/B2: 3.19258	Sterimol/B3: 5.36404
Sterimol/B4: 8.67975	Sterimol/L: 17.7687

Surface and Volume Properties
Accessible surface: 654.236	Positive charged surface: 534.146	Negative charged surface: 120.09	Volume: 366
Hydrophobic surface: 427.967	Hydrophilic surface: 226.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01832286
IBS-ZINC02323715