MMsINC Database Search


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MMsINC code: MMs02698216

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(Cc1c2c(ccc1)cccc2)C(=O)CNC(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8622 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.64643	SlogP: 3.50827	Reactive groups: 1

Topological Properties
Globularity: 0.0212853	Sterimol/B1: 3.61689	Sterimol/B2: 3.62297	Sterimol/B3: 4.32665
Sterimol/B4: 5.36402	Sterimol/L: 20.9393

Surface and Volume Properties
Accessible surface: 628.085	Positive charged surface: 364.691	Negative charged surface: 253.719	Volume: 331.875
Hydrophobic surface: 538.377	Hydrophilic surface: 89.708

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.