MMsINC Database Search


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MMsINC code: MMs01457949

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1CN1C(=O)C(NC1=O)(CC)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-3-20(16-11-6-5-7-12-16)18(23)22(19(24)21-20)14-15-10-8-9-13-17(15)25-4-2/h5-13H,3-4,14H2,1-2H3,(H,21,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2516 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.47686	SlogP: 4.0205	Reactive groups: 0

Topological Properties
Globularity: 0.299114	Sterimol/B1: 2.11532	Sterimol/B2: 3.80436	Sterimol/B3: 5.39305
Sterimol/B4: 8.26453	Sterimol/L: 13.0253

Surface and Volume Properties
Accessible surface: 565.576	Positive charged surface: 360.523	Negative charged surface: 205.053	Volume: 334
Hydrophobic surface: 466.472	Hydrophilic surface: 99.104

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.