MMsINC Database Search


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MMsINC code: MMs01277114

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CCN1C(=O)C2(NC1=O)CCc1c2cccc1)c1ccccc1C

InChI:

InChI=1/C20H20N2O3/c1-14-6-2-5-9-17(14)25-13-12-22-18(23)20(21-19(22)24)11-10-15-7-3-4-8-16(15)20/h2-9H,10-13H2,1H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.33 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.19322	SlogP: 3.07879	Reactive groups: 0

Topological Properties
Globularity: 0.118912	Sterimol/B1: 2.24313	Sterimol/B2: 2.63322	Sterimol/B3: 5.80643
Sterimol/B4: 6.18345	Sterimol/L: 17.2501

Surface and Volume Properties
Accessible surface: 577.511	Positive charged surface: 357.718	Negative charged surface: 219.792	Volume: 323.25
Hydrophobic surface: 509.236	Hydrophilic surface: 68.275

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.