MMsINC Database Search


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MMsINC code: MMs01748482

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)-c1nc(C)c(n1O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5563 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.36	SlogP: 4.45224	Reactive groups: 0

Topological Properties
Globularity: 0.0243254	Sterimol/B1: 3.45257	Sterimol/B2: 3.76003	Sterimol/B3: 4.4913
Sterimol/B4: 4.50328	Sterimol/L: 20.0766

Surface and Volume Properties
Accessible surface: 626.949	Positive charged surface: 370.64	Negative charged surface: 256.309	Volume: 333
Hydrophobic surface: 538.702	Hydrophilic surface: 88.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.