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MMsINC code: MMs02169787

Type: Ionized
Formula: C₁₄H₂₄N₅O₅+

SMILES:

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

InChI:

InChI=1/C14H23N5O5/c1-16-12-11(13(23)17(2)14(16)24)19(9-15-12)8-10(22)7-18(3-5-20)4-6-21/h9-10,20-22H,3-8H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.60208 kcal/mol

Physical Properties
Molecular Weight: 342.376 g/mol	logS: 0.04579	SlogP: -2.9783	Reactive groups: 0

Topological Properties
Globularity: 0.0846905	Sterimol/B1: 2.71316	Sterimol/B2: 3.12521	Sterimol/B3: 4.62512
Sterimol/B4: 6.87263	Sterimol/L: 15.6251

Surface and Volume Properties
Accessible surface: 568.335	Positive charged surface: 483.911	Negative charged surface: 84.4235	Volume: 312.75
Hydrophobic surface: 391.145	Hydrophilic surface: 177.19

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs02169786
MAYBRIDGE-ZINC04344396