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MMsINC code: MMs01185668

Type: Neutral
Formula: C₁₈H₂₄N₄O₅

SMILES:

O1CCN(CC1)CCn1c2c(nc1CNC(=O)COC)cc(cc2)C(O)=O

InChI:

InChI=1/C18H24N4O5/c1-26-12-17(23)19-11-16-20-14-10-13(18(24)25)2-3-15(14)22(16)5-4-21-6-8-27-9-7-21/h2-3,10H,4-9,11-12H2,1H3,(H,19,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.562 kcal/mol

Physical Properties
Molecular Weight: 376.413 g/mol	logS: -1.97795	SlogP: 0.8621	Reactive groups: 0

Topological Properties
Globularity: 0.101924	Sterimol/B1: 2.27591	Sterimol/B2: 2.42447	Sterimol/B3: 4.82634
Sterimol/B4: 10.1228	Sterimol/L: 17.632

Surface and Volume Properties
Accessible surface: 644.001	Positive charged surface: 479.099	Negative charged surface: 164.902	Volume: 351.75
Hydrophobic surface: 448.526	Hydrophilic surface: 195.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 1

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Ions/Tautomers related molecules: no related molecules available.