MMsINC Database Search


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MMsINC code: MMs00577668

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CCNC(=O)c1cc2c(cc(OC)cc2)cc1)c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-23-19-10-9-15-13-17(8-7-16(15)14-19)20(22)21-11-12-24-18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3771 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.30399	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0239874	Sterimol/B1: 3.13821	Sterimol/B2: 3.21556	Sterimol/B3: 3.59561
Sterimol/B4: 6.06422	Sterimol/L: 19.8835

Surface and Volume Properties
Accessible surface: 614.562	Positive charged surface: 380.005	Negative charged surface: 223.74	Volume: 319.625
Hydrophobic surface: 559.826	Hydrophilic surface: 54.736

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.