MMsINC Database Search


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MMsINC code: MMs01179037

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O1c2c(CC1)cccc2C(=O)N(C(C)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C23H22N2O2/c1-17(19-8-3-2-4-9-19)25(16-18-7-6-13-24-15-18)23(26)21-11-5-10-20-12-14-27-22(20)21/h2-11,13,15,17H,12,14,16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.464 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.26414	SlogP: 4.78197	Reactive groups: 0

Topological Properties
Globularity: 0.242248	Sterimol/B1: 2.44464	Sterimol/B2: 4.2569	Sterimol/B3: 4.89374
Sterimol/B4: 7.55279	Sterimol/L: 13.42

Surface and Volume Properties
Accessible surface: 550.167	Positive charged surface: 393.605	Negative charged surface: 156.562	Volume: 353.875
Hydrophobic surface: 482.379	Hydrophilic surface: 67.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.