MMsINC Database Search


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MMsINC code: MMs00622649

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1c2c(cccc2C)C(=O)C=C1C

InChI:

InChI=1/C20H20N2O3/c1-13-7-6-8-15-17(23)11-14(2)22(20(13)15)12-19(24)21-16-9-4-5-10-18(16)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)=151.26 kcal/mol

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

Topological Properties
Globularity: 0.133102	Sterimol/B1: 2.51856	Sterimol/B2: 2.70708	Sterimol/B3: 6.19934
Sterimol/B4: 7.19516	Sterimol/L: 15.1834

Surface and Volume Properties
Accessible surface: 584.847	Positive charged surface: 361.328	Negative charged surface: 223.519	Volume: 324.75
Hydrophobic surface: 504.638	Hydrophilic surface: 80.209

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.