MMsINC Database Search


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MMsINC code: MMs01647701

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O3/c1-2-28-21-11-7-6-10-20(21)23(27)24-16-22(26)25-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.117 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.33141	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.010507	Sterimol/B1: 2.32933	Sterimol/B2: 2.43432	Sterimol/B3: 3.13219
Sterimol/B4: 7.79957	Sterimol/L: 22.3501

Surface and Volume Properties
Accessible surface: 687.468	Positive charged surface: 402.63	Negative charged surface: 273.873	Volume: 370.625
Hydrophobic surface: 578.213	Hydrophilic surface: 109.255

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.