MMsINC Database Search


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MMsINC code: MMs01556302

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C21H19NO3/c1-14-7-5-10-17(13-14)22-20(23)15(2)25-21(24)19-12-6-9-16-8-3-4-11-18(16)19/h3-13,15H,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.961 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.44205	SlogP: 4.33222	Reactive groups: 0

Topological Properties
Globularity: 0.043174	Sterimol/B1: 2.19896	Sterimol/B2: 3.76839	Sterimol/B3: 5.75472
Sterimol/B4: 5.99082	Sterimol/L: 18.9088

Surface and Volume Properties
Accessible surface: 613.851	Positive charged surface: 341.833	Negative charged surface: 260.061	Volume: 329.375
Hydrophobic surface: 533.627	Hydrophilic surface: 80.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.