MMsINC Database Search


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MMsINC code: MMs02297741

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

Oc1c(\C=N\CC\N=C\c2c(O)c(ncc2CO)C)c(cnc1C)CO

InChI:

InChI=1/C18H22N4O4/c1-11-17(25)15(13(9-23)5-21-11)7-19-3-4-20-8-16-14(10-24)6-22-12(2)18(16)26/h5-8,23-26H,3-4,9-10H2,1-2H3/b19-7+,20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.879 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -0.30962	SlogP: 1.56004	Reactive groups: 0

Topological Properties
Globularity: 0.0593993	Sterimol/B1: 2.41489	Sterimol/B2: 2.55801	Sterimol/B3: 5.23238
Sterimol/B4: 7.53604	Sterimol/L: 18.0793

Surface and Volume Properties
Accessible surface: 653.46	Positive charged surface: 521.601	Negative charged surface: 131.859	Volume: 341.5
Hydrophobic surface: 433.9	Hydrophilic surface: 219.56

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.