MMsINC Database Search


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MMsINC code: MMs00651160

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H22N2O3/c1-16-11-12-21(13-17(16)2)28-15-22(26)24-19-9-6-10-20(14-19)25-23(27)18-7-4-3-5-8-18/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.756 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.34952	SlogP: 4.57324	Reactive groups: 0

Topological Properties
Globularity: 0.0199865	Sterimol/B1: 2.76059	Sterimol/B2: 3.56054	Sterimol/B3: 4.19362
Sterimol/B4: 7.99043	Sterimol/L: 21.5965

Surface and Volume Properties
Accessible surface: 695.496	Positive charged surface: 401.424	Negative charged surface: 294.072	Volume: 368.25
Hydrophobic surface: 603.063	Hydrophilic surface: 92.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.