MMsINC Database Search


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MMsINC code: MMs00191422

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC(C)C)ccc3)ccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.812 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.84926	SlogP: 5.84272	Reactive groups: 0

Topological Properties
Globularity: 0.0144255	Sterimol/B1: 2.926	Sterimol/B2: 3.17867	Sterimol/B3: 3.42146
Sterimol/B4: 9.32137	Sterimol/L: 20.751

Surface and Volume Properties
Accessible surface: 701.645	Positive charged surface: 418.443	Negative charged surface: 283.203	Volume: 379.125
Hydrophobic surface: 579.019	Hydrophilic surface: 122.626

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.