MMsINC Database Search


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MMsINC code: MMs02165200

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(CCCNC(=O)c1c2c(ccc1)cccc2)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C22H22N2O3/c1-16(25)24-18-9-5-10-19(15-18)27-14-6-13-23-22(26)21-12-4-8-17-7-2-3-11-20(17)21/h2-5,7-12,15H,6,13-14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6147 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.66483	SlogP: 3.9971	Reactive groups: 0

Topological Properties
Globularity: 0.00503838	Sterimol/B1: 2.37665	Sterimol/B2: 2.7941	Sterimol/B3: 3.98783
Sterimol/B4: 5.98948	Sterimol/L: 22.9844

Surface and Volume Properties
Accessible surface: 664.958	Positive charged surface: 405.677	Negative charged surface: 249.454	Volume: 357.25
Hydrophobic surface: 576.207	Hydrophilic surface: 88.751

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.