MMsINC Database Search


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MMsINC code: MMs00870199

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCCCC)cc3)ccc1)cccc2

InChI:

InChI=1/C24H22N2O3/c1-2-3-15-28-20-13-11-17(12-14-20)23(27)25-19-8-6-7-18(16-19)24-26-21-9-4-5-10-22(21)29-24/h4-14,16H,2-3,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6431 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.76512	SlogP: 5.926	Reactive groups: 0

Topological Properties
Globularity: 0.0144471	Sterimol/B1: 2.59638	Sterimol/B2: 4.16452	Sterimol/B3: 4.92925
Sterimol/B4: 7.05419	Sterimol/L: 23.5244

Surface and Volume Properties
Accessible surface: 708.575	Positive charged surface: 433.266	Negative charged surface: 275.309	Volume: 380.5
Hydrophobic surface: 604.033	Hydrophilic surface: 104.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.