MMsINC Database Search


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

MMsINC code: MMs00484545

Type: Ionized
Formula: C₁₄H₂₁N₄O₃+

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCCNC(=[NH2+])N)C

InChI:

InChI=1/C14H20N4O3/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.6236 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -2.63887	SlogP: -1.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0922183	Sterimol/B1: 2.23518	Sterimol/B2: 3.60434	Sterimol/B3: 4.10956
Sterimol/B4: 10.7569	Sterimol/L: 14.7387

Surface and Volume Properties
Accessible surface: 590.131	Positive charged surface: 424.603	Negative charged surface: 165.529	Volume: 290.375
Hydrophobic surface: 374.361	Hydrophilic surface: 215.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs00484544
BACHEM-ZINC02579064