MMsINC Database Search


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MMsINC code: MMs01653140

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)CNC(=O)Cc2ccccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.675 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.68967	SlogP: 2.00117	Reactive groups: 0

Topological Properties
Globularity: 0.0247703	Sterimol/B1: 1.969	Sterimol/B2: 3.2461	Sterimol/B3: 3.73036
Sterimol/B4: 7.59158	Sterimol/L: 19.9814

Surface and Volume Properties
Accessible surface: 624.411	Positive charged surface: 447.174	Negative charged surface: 177.237	Volume: 317.5
Hydrophobic surface: 515.148	Hydrophilic surface: 109.263

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.