MMsINC Database Search


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MMsINC code: MMs01399344

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C20H22N2O3/c1-14-8-10-16(11-9-14)20(3)18(23)22(19(24)21-20)12-13-25-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6344 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.60871	SlogP: 3.46094	Reactive groups: 0

Topological Properties
Globularity: 0.0668396	Sterimol/B1: 3.80513	Sterimol/B2: 3.81754	Sterimol/B3: 4.45442
Sterimol/B4: 4.63553	Sterimol/L: 18.2653

Surface and Volume Properties
Accessible surface: 601.163	Positive charged surface: 364.807	Negative charged surface: 236.355	Volume: 335.125
Hydrophobic surface: 517.182	Hydrophilic surface: 83.981

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.