MMsINC Database Search


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MMsINC code: MMs00242032

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)c(ccc2)C)C(=O)CC

InChI:

InChI=1/C22H22N2O4/c1-3-20(25)24(11-15-7-8-18-19(9-15)28-13-27-18)12-17-10-16-6-4-5-14(2)21(16)23-22(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5901 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.38396	SlogP: 3.76442	Reactive groups: 0

Topological Properties
Globularity: 0.0565829	Sterimol/B1: 2.18218	Sterimol/B2: 2.91704	Sterimol/B3: 3.96099
Sterimol/B4: 9.5726	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 630.541	Positive charged surface: 413.529	Negative charged surface: 217.012	Volume: 359.125
Hydrophobic surface: 490.555	Hydrophilic surface: 139.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.