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MMsINC code: MMs02284650

Type: Ionized
Formula: C₁₄H₂₁N₄O₄+

SMILES:

O=C1N(CC(=O)NC1)C(=O)C1N(CCC1)C(=O)C1[NH2+]CCC1

InChI:

InChI=1/C14H20N4O4/c19-11-8-18(12(20)7-16-11)14(22)10-4-2-6-17(10)13(21)9-3-1-5-15-9/h9-10,15H,1-8H2,(H,16,19)/p+1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1752 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -1.27973	SlogP: -2.8118	Reactive groups: 0

Topological Properties
Globularity: 0.111147	Sterimol/B1: 2.56899	Sterimol/B2: 3.12089	Sterimol/B3: 4.60799
Sterimol/B4: 6.91486	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 521.1	Positive charged surface: 398.067	Negative charged surface: 123.033	Volume: 283.125
Hydrophobic surface: 307.907	Hydrophilic surface: 213.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02284649
NCID-ZINC01643057