MMsINC Database Search


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MMsINC code: MMs00627657

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(NC(=O)CN2c3c(cccc3C)C(=O)C=C2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.738 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.55205	SlogP: 3.54882	Reactive groups: 1

Topological Properties
Globularity: 0.0956505	Sterimol/B1: 2.51764	Sterimol/B2: 2.77507	Sterimol/B3: 5.34423
Sterimol/B4: 7.47559	Sterimol/L: 16.9465

Surface and Volume Properties
Accessible surface: 582.693	Positive charged surface: 362.475	Negative charged surface: 220.218	Volume: 324.75
Hydrophobic surface: 494.447	Hydrophilic surface: 88.246

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.