MMsINC Database Search


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MMsINC code: MMs01199026

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)c1c(C)c([nH]c1C)C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-4-10-19-18(22)17-12(2)16(13(3)20-17)15(21)11-23-14-8-6-5-7-9-14/h4-9,20H,1,10-11H2,2-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6538 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.24687	SlogP: 2.80904	Reactive groups: 0

Topological Properties
Globularity: 0.0704468	Sterimol/B1: 2.28987	Sterimol/B2: 2.55367	Sterimol/B3: 6.04501
Sterimol/B4: 6.86494	Sterimol/L: 19.3853

Surface and Volume Properties
Accessible surface: 606.735	Positive charged surface: 351.504	Negative charged surface: 255.231	Volume: 312.75
Hydrophobic surface: 441.272	Hydrophilic surface: 165.463

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.