MMsINC Database Search


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MMsINC code: MMs01502477

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CCN1C(=O)C2(NC1=O)CCCc1c2cccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c23-18-20(12-6-8-15-7-4-5-11-17(15)20)21-19(24)22(18)13-14-25-16-9-2-1-3-10-16/h1-5,7,9-11H,6,8,12-14H2,(H,21,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9204 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.54797	SlogP: 3.16047	Reactive groups: 0

Topological Properties
Globularity: 0.121478	Sterimol/B1: 3.58001	Sterimol/B2: 4.23862	Sterimol/B3: 4.6035
Sterimol/B4: 6.38701	Sterimol/L: 14.7574

Surface and Volume Properties
Accessible surface: 567.868	Positive charged surface: 350.702	Negative charged surface: 217.166	Volume: 322.875
Hydrophobic surface: 490.273	Hydrophilic surface: 77.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.