MMsINC Database Search


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MMsINC code: MMs00502305

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(Cc1nc2c(n1CCc1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O/c1-18-11-13-20(14-12-18)26-17-23-24-21-9-5-6-10-22(21)25(23)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6737 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.65198	SlogP: 5.69919	Reactive groups: 0

Topological Properties
Globularity: 0.0627889	Sterimol/B1: 3.50201	Sterimol/B2: 3.84477	Sterimol/B3: 5.33972
Sterimol/B4: 8.72861	Sterimol/L: 16.6623

Surface and Volume Properties
Accessible surface: 635.764	Positive charged surface: 360.218	Negative charged surface: 275.546	Volume: 354
Hydrophobic surface: 600.253	Hydrophilic surface: 35.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.