MMsINC Database Search


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MMsINC code: MMs02159458

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCOc1cc(NC(=O)C)ccc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H20N2O4/c1-13(21)19-15-5-3-7-17(11-15)23-9-10-24-18-8-4-6-16(12-18)20-14(2)22/h3-8,11-12H,9-10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7171 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.69888	SlogP: 3.0612	Reactive groups: 0

Topological Properties
Globularity: 0.0323442	Sterimol/B1: 2.30081	Sterimol/B2: 2.6969	Sterimol/B3: 3.70043
Sterimol/B4: 7.81327	Sterimol/L: 19.0861

Surface and Volume Properties
Accessible surface: 626.732	Positive charged surface: 398.677	Negative charged surface: 228.054	Volume: 316.625
Hydrophobic surface: 514.59	Hydrophilic surface: 112.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.