MMsINC Database Search


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MMsINC code: MMs00519817

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H20N2O2/c1-14-11-16(18-5-3-4-6-19(18)22-14)13-21-20(23)12-15-7-9-17(24-2)10-8-15/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2792 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.31269	SlogP: 3.67709	Reactive groups: 0

Topological Properties
Globularity: 0.027841	Sterimol/B1: 2.20283	Sterimol/B2: 3.20158	Sterimol/B3: 3.40926
Sterimol/B4: 8.6311	Sterimol/L: 18.5079

Surface and Volume Properties
Accessible surface: 604.982	Positive charged surface: 400.649	Negative charged surface: 200.149	Volume: 321.375
Hydrophobic surface: 534.499	Hydrophilic surface: 70.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.