MMsINC Database Search


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MMsINC code: MMs00139506

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H20N2O3/c1-25-18-4-3-5-19(26-2)20(18)21(24)23-17-8-6-15(7-9-17)14-16-10-12-22-13-11-16/h3-13H,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.733 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.31387	SlogP: 3.94187	Reactive groups: 0

Topological Properties
Globularity: 0.0546834	Sterimol/B1: 2.41901	Sterimol/B2: 3.43797	Sterimol/B3: 4.36758
Sterimol/B4: 9.36125	Sterimol/L: 17.3231

Surface and Volume Properties
Accessible surface: 641.875	Positive charged surface: 464.606	Negative charged surface: 177.27	Volume: 342
Hydrophobic surface: 579.76	Hydrophilic surface: 62.115

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.