MMsINC Database Search


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MMsINC code: MMs00753685

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4994 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.55809	SlogP: 3.22487	Reactive groups: 0

Topological Properties
Globularity: 0.0227778	Sterimol/B1: 2.28976	Sterimol/B2: 3.10985	Sterimol/B3: 3.52523
Sterimol/B4: 6.45186	Sterimol/L: 21.122

Surface and Volume Properties
Accessible surface: 604.375	Positive charged surface: 400.385	Negative charged surface: 203.99	Volume: 306.5
Hydrophobic surface: 500.507	Hydrophilic surface: 103.868

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.