MMsINC Database Search


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MMsINC code: MMs03140469

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)CCCCCCCCC=C

InChI:

InChI=1/C18H26N2O3/c1-2-3-4-5-6-7-8-9-10-18(23)20-19-14-15-11-12-16(21)13-17(15)22/h2,11-14,21-22H,1,3-10H2,(H,20,23)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2875 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -5.02464	SlogP: 3.8547	Reactive groups: 0

Topological Properties
Globularity: 0.00919912	Sterimol/B1: 2.21801	Sterimol/B2: 3.31838	Sterimol/B3: 3.78315
Sterimol/B4: 4.12162	Sterimol/L: 24.7622

Surface and Volume Properties
Accessible surface: 673.899	Positive charged surface: 482.223	Negative charged surface: 191.676	Volume: 330.5
Hydrophobic surface: 458.492	Hydrophilic surface: 215.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.