MMsINC Database Search


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MMsINC code: MMs01441472

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H19NO3/c23-20(22-13-12-16-6-2-1-3-7-16)15-25-21(24)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14H,12-13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9162 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.64643	SlogP: 3.35547	Reactive groups: 0

Topological Properties
Globularity: 0.019382	Sterimol/B1: 3.03493	Sterimol/B2: 3.61717	Sterimol/B3: 3.61849
Sterimol/B4: 5.52916	Sterimol/L: 21.6149

Surface and Volume Properties
Accessible surface: 629.096	Positive charged surface: 360.423	Negative charged surface: 258.998	Volume: 330.875
Hydrophobic surface: 537.584	Hydrophilic surface: 91.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.