MMsINC Database Search


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MMsINC code: MMs00667018

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1NC(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.399 kcal/mol

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

Topological Properties
Globularity: 0.0459693	Sterimol/B1: 3.16817	Sterimol/B2: 4.85977	Sterimol/B3: 4.93436
Sterimol/B4: 5.49499	Sterimol/L: 19.1274

Surface and Volume Properties
Accessible surface: 652.262	Positive charged surface: 411.71	Negative charged surface: 228.487	Volume: 355.375
Hydrophobic surface: 551.896	Hydrophilic surface: 100.366

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.