MMsINC Database Search


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

PUBCHEM-ZINC05605748

MMsINC code: MMs03322716

Type: Ionized
Formula: C₁₇H₂₆N₅O₃+

SMILES:

O=C(NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N)C1CCCC1

InChI:

InChI=1/C17H25N5O3/c18-15(23)14-6-3-7-22(14)17(25)13(8-12-9-19-10-20-12)21-16(24)11-4-1-2-5-11/h9-11,13-14H,1-8H2,(H2,18,23)(H,19,20)(H,21,24)/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8838 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -2.56205	SlogP: -0.47743	Reactive groups: 0

Topological Properties
Globularity: 0.0836219	Sterimol/B1: 3.32598	Sterimol/B2: 3.73708	Sterimol/B3: 4.30012
Sterimol/B4: 8.495	Sterimol/L: 15.2923

Surface and Volume Properties
Accessible surface: 611.344	Positive charged surface: 489.527	Negative charged surface: 121.817	Volume: 335.75
Hydrophobic surface: 387.599	Hydrophilic surface: 223.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03322715
PUBCHEM-ZINC05605748