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MMsINC code: MMs02346212

Type: Ionized
Formula: C₁₄H₂₁N₄O₄+

SMILES:

O=C1NC(=O)CN(C1)C1CCCCC1[NH+]1CC(=O)NC(=O)C1

InChI:

InChI=1/C14H20N4O4/c19-11-5-17(6-12(20)15-11)9-3-1-2-4-10(9)18-7-13(21)16-14(22)8-18/h9-10H,1-8H2,(H,15,19,20)(H,16,21,22)/p+1/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5664 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -1.73529	SlogP: -3.2027	Reactive groups: 0

Topological Properties
Globularity: 0.253599	Sterimol/B1: 2.80277	Sterimol/B2: 3.63171	Sterimol/B3: 4.2343
Sterimol/B4: 7.88007	Sterimol/L: 12.5127

Surface and Volume Properties
Accessible surface: 499.943	Positive charged surface: 323.488	Negative charged surface: 176.455	Volume: 283.125
Hydrophobic surface: 235.517	Hydrophilic surface: 264.426

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

MMs02346211
NCID-ZINC01721451