MMsINC Database Search


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MMsINC code: MMs00659605

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c(ccc1COc1ccc(cc1OC)CCC)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C22H24N2O4/c1-4-6-16-9-11-18(20(13-16)26-3)27-14-17-10-12-19(28-17)22(25)24-21-8-5-7-15(2)23-21/h5,7-13H,4,6,14H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0108 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.99889	SlogP: 5.04179	Reactive groups: 0

Topological Properties
Globularity: 0.0507326	Sterimol/B1: 3.14214	Sterimol/B2: 4.48913	Sterimol/B3: 5.05881
Sterimol/B4: 5.65322	Sterimol/L: 22.7619

Surface and Volume Properties
Accessible surface: 721.42	Positive charged surface: 483.918	Negative charged surface: 237.502	Volume: 373.625
Hydrophobic surface: 609.93	Hydrophilic surface: 111.49

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.