MMsINC Database Search


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MMsINC code: MMs03530625

Type: Neutral
Formula: C₁₄H₂₄N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCOCC)NCCCOC)C

InChI:

InChI=1/C14H23N5O4/c1-4-23-9-7-19-10-11(18(2)14(21)17-12(10)20)16-13(19)15-6-5-8-22-3/h4-9H2,1-3H3,(H2,15,16,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.67731 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -1.98239	SlogP: 0.3531	Reactive groups: 0

Topological Properties
Globularity: 0.0467666	Sterimol/B1: 2.15704	Sterimol/B2: 3.01393	Sterimol/B3: 3.41602
Sterimol/B4: 12.6088	Sterimol/L: 15.5724

Surface and Volume Properties
Accessible surface: 616.227	Positive charged surface: 513.34	Negative charged surface: 102.887	Volume: 310.125
Hydrophobic surface: 420.023	Hydrophilic surface: 196.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.