MMsINC Database Search


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MMsINC code: MMs00829904

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C23H23NO2/c1-16-13-17(2)22(18(3)14-16)23(25)24-20-9-11-21(12-10-20)26-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.931 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.59491	SlogP: 5.70956	Reactive groups: 0

Topological Properties
Globularity: 0.0283627	Sterimol/B1: 3.21914	Sterimol/B2: 3.73	Sterimol/B3: 4.41394
Sterimol/B4: 5.07288	Sterimol/L: 21.418

Surface and Volume Properties
Accessible surface: 661.082	Positive charged surface: 382.609	Negative charged surface: 278.473	Volume: 356.125
Hydrophobic surface: 620.694	Hydrophilic surface: 40.388

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.