MMsINC Database Search


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MMsINC code: MMs02806060

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC(O)CN1C=C(C)C(=O)NC1=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H18N2O4/c1-12-9-20(18(23)19-17(12)22)10-14(21)11-24-16-8-4-6-13-5-2-3-7-15(13)16/h2-9,14,21H,10-11H2,1H3,(H,19,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4089 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.84407	SlogP: 2.0351	Reactive groups: 0

Topological Properties
Globularity: 0.0699655	Sterimol/B1: 2.1807	Sterimol/B2: 3.86123	Sterimol/B3: 5.96013
Sterimol/B4: 6.01019	Sterimol/L: 17.2562

Surface and Volume Properties
Accessible surface: 571.144	Positive charged surface: 336.792	Negative charged surface: 224.077	Volume: 304.875
Hydrophobic surface: 429.787	Hydrophilic surface: 141.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.