MMsINC Database Search


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MMsINC code: MMs00529408

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-3-25-21-7-5-4-6-19(21)20-14-17(10-13-22(20)25)24-23(26)15-27-18-11-8-16(2)9-12-18/h4-14H,3,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4647 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.26341	SlogP: 5.40672	Reactive groups: 0

Topological Properties
Globularity: 0.0131249	Sterimol/B1: 2.11761	Sterimol/B2: 3.10773	Sterimol/B3: 3.46142
Sterimol/B4: 7.90204	Sterimol/L: 20.1862

Surface and Volume Properties
Accessible surface: 658.832	Positive charged surface: 391.119	Negative charged surface: 255.732	Volume: 363
Hydrophobic surface: 582.632	Hydrophilic surface: 76.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.