MMsINC Database Search


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MMsINC code: MMs01513353

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-7-9-14(10-8-13)11-19-17(21)12-20-18(22)15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3371 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.99578	SlogP: 2.31622	Reactive groups: 0

Topological Properties
Globularity: 0.0249373	Sterimol/B1: 3.6156	Sterimol/B2: 3.62159	Sterimol/B3: 4.0392
Sterimol/B4: 5.92912	Sterimol/L: 19.5752

Surface and Volume Properties
Accessible surface: 612.826	Positive charged surface: 400.634	Negative charged surface: 212.192	Volume: 310.625
Hydrophobic surface: 512.71	Hydrophilic surface: 100.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.