MMsINC Database Search


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MMsINC code: MMs00648389

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H20N2O3/c25-21(24-19-9-5-2-6-10-19)16-27-20-13-11-18(12-14-20)22(26)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4978 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.34572	SlogP: 3.9005	Reactive groups: 0

Topological Properties
Globularity: 0.0215882	Sterimol/B1: 2.45905	Sterimol/B2: 3.59297	Sterimol/B3: 3.83356
Sterimol/B4: 8.22644	Sterimol/L: 21.1974

Surface and Volume Properties
Accessible surface: 674.986	Positive charged surface: 384.386	Negative charged surface: 290.6	Volume: 353.5
Hydrophobic surface: 573.854	Hydrophilic surface: 101.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.