MMsINC Database Search


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MMsINC code: MMs03188443

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)Cn1c2c(cccc2)c(C=O)c1C)CC

InChI:

InChI=1/C20H19NO3/c1-3-24-20(23)16-10-8-15(9-11-16)12-21-14(2)18(13-22)17-6-4-5-7-19(17)21/h4-11,13H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1022 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.36513	SlogP: 4.25362	Reactive groups: 1

Topological Properties
Globularity: 0.103923	Sterimol/B1: 3.11198	Sterimol/B2: 4.22729	Sterimol/B3: 5.11841
Sterimol/B4: 6.03418	Sterimol/L: 16.3122

Surface and Volume Properties
Accessible surface: 580.852	Positive charged surface: 344.913	Negative charged surface: 229.69	Volume: 318.875
Hydrophobic surface: 448.685	Hydrophilic surface: 132.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.