MMsINC Database Search


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MMsINC code: MMs02652471

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C\c2ccc(N(C)C)cc2)cc1)CC

InChI:

InChI=1/C20H22N2O3/c1-4-25-20(24)16-8-10-17(11-9-16)21-19(23)14-7-15-5-12-18(13-6-15)22(2)3/h5-14H,4H2,1-3H3,(H,21,23)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4168 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.49704	SlogP: 3.5812	Reactive groups: 0

Topological Properties
Globularity: 0.00839697	Sterimol/B1: 2.52105	Sterimol/B2: 2.99887	Sterimol/B3: 3.43481
Sterimol/B4: 4.96396	Sterimol/L: 23.4449

Surface and Volume Properties
Accessible surface: 661.124	Positive charged surface: 442.071	Negative charged surface: 219.053	Volume: 342.75
Hydrophobic surface: 552.674	Hydrophilic surface: 108.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.