MMsINC Database Search


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MMsINC code: MMs00771522

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1cc(NC(=O)C(C)C)ccc1)cccc2

InChI:

InChI=1/C22H22N2O3/c1-14(2)21(25)23-17-9-6-10-18(13-17)24-22(26)19-11-15-7-4-5-8-16(15)12-20(19)27-3/h4-14H,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.775 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.89612	SlogP: 4.6952	Reactive groups: 0

Topological Properties
Globularity: 0.0271861	Sterimol/B1: 2.1602	Sterimol/B2: 4.9005	Sterimol/B3: 4.94832
Sterimol/B4: 6.56915	Sterimol/L: 19.5559

Surface and Volume Properties
Accessible surface: 654.32	Positive charged surface: 420.157	Negative charged surface: 224.152	Volume: 356.375
Hydrophobic surface: 548.355	Hydrophilic surface: 105.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.