MMsINC Database Search


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

MMsINC code: MMs01736791

Type: Ionized
Formula: C₁₅H₂₆N₅O₄+

SMILES:

O=C1N(CC[NH+](CC)CC)C(=O)N(c2ncn(c12)CC(O)CO)C

InChI:

InChI=1/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.12175 kcal/mol

Physical Properties
Molecular Weight: 340.404 g/mol	logS: -0.81117	SlogP: -1.5606	Reactive groups: 0

Topological Properties
Globularity: 0.0813093	Sterimol/B1: 2.29533	Sterimol/B2: 2.65583	Sterimol/B3: 5.26973
Sterimol/B4: 9.14325	Sterimol/L: 15.1995

Surface and Volume Properties
Accessible surface: 609.894	Positive charged surface: 486.405	Negative charged surface: 123.488	Volume: 326
Hydrophobic surface: 390.256	Hydrophilic surface: 219.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01736790
IBS-ZINC00485704