MMsINC Database Search


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MMsINC code: MMs01178398

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1C(=O)N(Cc1n(c2c(c1)cccc2)C)C)C

InChI:

InChI=1/C20H20N2O3/c1-21(13-15-12-14-8-4-7-11-18(14)22(15)2)19(23)16-9-5-6-10-17(16)20(24)25-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5123 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.91148	SlogP: 3.8627	Reactive groups: 0

Topological Properties
Globularity: 0.120953	Sterimol/B1: 2.4884	Sterimol/B2: 3.03704	Sterimol/B3: 5.61393
Sterimol/B4: 7.31046	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 582.78	Positive charged surface: 404.345	Negative charged surface: 173.335	Volume: 331.625
Hydrophobic surface: 537.859	Hydrophilic surface: 44.921

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.