MMsINC Database Search


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MMsINC code: MMs01808275

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C24H22N2O3/c1-15(2)16-10-11-22-21(14-16)26-24(29-22)18-7-4-8-19(12-18)25-23(27)17-6-5-9-20(13-17)28-3/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)=106.515 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.22528	SlogP: 5.8791	Reactive groups: 0

Topological Properties
Globularity: 0.0194657	Sterimol/B1: 2.43026	Sterimol/B2: 4.38331	Sterimol/B3: 4.76253
Sterimol/B4: 8.6958	Sterimol/L: 20.3117

Surface and Volume Properties
Accessible surface: 685.187	Positive charged surface: 438.858	Negative charged surface: 246.329	Volume: 378.5
Hydrophobic surface: 563.224	Hydrophilic surface: 121.963

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.