MMsINC Database Search


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MMsINC code: MMs03786341

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O(CCCCOc1ccc(cc1)/C(=N\O)/N)c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C18H22N4O4/c19-17(21-23)13-3-7-15(8-4-13)25-11-1-2-12-26-16-9-5-14(6-10-16)18(20)22-24/h3-10,23-24H,1-2,11-12H2,(H2,19,21)(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0455 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.8182	SlogP: 2.1136	Reactive groups: 0

Topological Properties
Globularity: 0.00329642	Sterimol/B1: 2.37458	Sterimol/B2: 2.37565	Sterimol/B3: 2.84905
Sterimol/B4: 5.74435	Sterimol/L: 24.9646

Surface and Volume Properties
Accessible surface: 666.867	Positive charged surface: 427.897	Negative charged surface: 238.969	Volume: 339.75
Hydrophobic surface: 394.102	Hydrophilic surface: 272.765

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.