MMsINC Database Search


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

MMsINC code: MMs02119195

Type: Ionized
Formula: C₁₆H₂₃N₄O₄+

SMILES:

O1c2cccnc2NC(=O)C1(C(=O)NCCC[NH+]1CCOCC1)C

InChI:

InChI=1/C16H22N4O4/c1-16(15(22)19-13-12(24-16)4-2-5-17-13)14(21)18-6-3-7-20-8-10-23-11-9-20/h2,4-5H,3,6-11H2,1H3,(H,18,21)(H,17,19,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8655 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -1.70584	SlogP: -1.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0843221	Sterimol/B1: 2.4682	Sterimol/B2: 2.64202	Sterimol/B3: 5.01316
Sterimol/B4: 8.32163	Sterimol/L: 15.517

Surface and Volume Properties
Accessible surface: 597.145	Positive charged surface: 455.581	Negative charged surface: 141.563	Volume: 318.125
Hydrophobic surface: 417.028	Hydrophilic surface: 180.117

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:

MMs02119194
KEYORGANICS-ZINC04051070