MMsINC Database Search


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MMsINC code: MMs02234034

Type: Neutral
Formula: C₁₇H₂₄N₄O₆

SMILES:

O(C)c1c(OC)c2ncnc(NCCCCCCO[N+](=O)[O-])c2cc1OC

InChI:

InChI=1/C17H24N4O6/c1-24-13-10-12-14(16(26-3)15(13)25-2)19-11-20-17(12)18-8-6-4-5-7-9-27-21(22)23/h10-11H,4-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5946 kcal/mol

Physical Properties
Molecular Weight: 380.401 g/mol	logS: -4.09385	SlogP: 2.8362	Reactive groups: 1

Topological Properties
Globularity: 0.0195284	Sterimol/B1: 2.54069	Sterimol/B2: 2.67153	Sterimol/B3: 3.69002
Sterimol/B4: 9.24925	Sterimol/L: 21.8921

Surface and Volume Properties
Accessible surface: 682.666	Positive charged surface: 518.589	Negative charged surface: 158.541	Volume: 347.25
Hydrophobic surface: 483.817	Hydrophilic surface: 198.849

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

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Ions/Tautomers related molecules: no related molecules available.