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MMsINC code: MMs01736737

Type: Ionized
Formula: C₁₄H₂₄N₅O₄+

SMILES:

O=C1N(CCC[NH+](C)C)C(=O)N(c2ncn(c12)CC(O)CO)C

InChI:

InChI=1/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4629 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -0.35852	SlogP: -1.9507	Reactive groups: 0

Topological Properties
Globularity: 0.0746925	Sterimol/B1: 2.08745	Sterimol/B2: 3.33567	Sterimol/B3: 3.44726
Sterimol/B4: 10.7357	Sterimol/L: 14.9467

Surface and Volume Properties
Accessible surface: 583.226	Positive charged surface: 499.14	Negative charged surface: 84.0861	Volume: 311.625
Hydrophobic surface: 363.093	Hydrophilic surface: 220.133

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

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Parent related molecule:

MMs01736736
IBS-ZINC00485559