MMsINC Database Search


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MMsINC code: MMs00621113

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C18H20N2O4/c1-12(21)20(2)15-8-6-14(7-9-15)19-18(22)13-5-10-16(23-3)17(11-13)24-4/h5-11H,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.476 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.55909	SlogP: 2.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0155326	Sterimol/B1: 2.7278	Sterimol/B2: 3.01901	Sterimol/B3: 3.50652
Sterimol/B4: 6.01551	Sterimol/L: 19.1835

Surface and Volume Properties
Accessible surface: 598.295	Positive charged surface: 418.102	Negative charged surface: 180.192	Volume: 314.375
Hydrophobic surface: 512.727	Hydrophilic surface: 85.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.