MMsINC Database Search


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MMsINC code: MMs00993824

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCCC)cc3)c(OC)cc1)cccc2

InChI:

InChI=1/C24H22N2O4/c1-3-14-29-18-11-8-16(9-12-18)23(27)25-20-15-17(10-13-21(20)28-2)24-26-19-6-4-5-7-22(19)30-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.19 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.30028	SlogP: 5.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0115986	Sterimol/B1: 2.53597	Sterimol/B2: 3.77387	Sterimol/B3: 5.43891
Sterimol/B4: 7.68809	Sterimol/L: 22.722

Surface and Volume Properties
Accessible surface: 728.099	Positive charged surface: 469.636	Negative charged surface: 258.463	Volume: 387
Hydrophobic surface: 619.103	Hydrophilic surface: 108.996

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.