MMsINC Database Search


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MMsINC code: MMs00648954

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=C(C)C)c(OC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-13(2)10-19(23)21-15-11-18(26-4)16(12-17(15)25-3)22-20(24)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.013 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.81475	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0351417	Sterimol/B1: 2.27067	Sterimol/B2: 4.27285	Sterimol/B3: 4.2809
Sterimol/B4: 7.9256	Sterimol/L: 19.6389

Surface and Volume Properties
Accessible surface: 645.815	Positive charged surface: 452.623	Negative charged surface: 193.192	Volume: 345.75
Hydrophobic surface: 569.692	Hydrophilic surface: 76.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.