MMsINC Database Search


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

MMsINC code: MMs03259644

Type: Neutral
Formula: C₁₈H₂₄N₄O₅

SMILES:

O(C)c1cc2c(NC(O)=C(C(=O)NCCN3CCNCC3)C2=O)cc1OC

InChI:

InChI=1/C18H24N4O5/c1-26-13-9-11-12(10-14(13)27-2)21-18(25)15(16(11)23)17(24)20-5-8-22-6-3-19-4-7-22/h9-10,19H,3-8H2,1-2H3,(H,20,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.177 kcal/mol

Physical Properties
Molecular Weight: 376.413 g/mol	logS: -1.96754	SlogP: 0.103	Reactive groups: 1

Topological Properties
Globularity: 0.0169551	Sterimol/B1: 2.41303	Sterimol/B2: 2.95711	Sterimol/B3: 3.38836
Sterimol/B4: 9.62822	Sterimol/L: 20.3626

Surface and Volume Properties
Accessible surface: 653.79	Positive charged surface: 549.805	Negative charged surface: 103.985	Volume: 346.25
Hydrophobic surface: 479.739	Hydrophilic surface: 174.051

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03259645
PUBCHEM-ZINC05408755