MMsINC Database Search


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MMsINC code: MMs01178966

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1cc3c(nc1)cccc3)CC(C)C)cccc2

InChI:

InChI=1/C23H22N2O2/c1-16(2)14-25(15-17-11-18-7-3-5-9-20(18)24-13-17)23(26)22-12-19-8-4-6-10-21(19)27-22/h3-13,16H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.985 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.11046	SlogP: 5.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0995461	Sterimol/B1: 2.61947	Sterimol/B2: 3.06485	Sterimol/B3: 4.75916
Sterimol/B4: 8.53875	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 608.262	Positive charged surface: 362.029	Negative charged surface: 235.925	Volume: 358.625
Hydrophobic surface: 524.67	Hydrophilic surface: 83.592

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.