MMsINC Database Search


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MMsINC code: MMs01246538

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23NO3/c1-23(2,3)18-13-11-17(12-14-18)22(26)27-15-21(25)24-20-10-6-8-16-7-4-5-9-19(16)20/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)=122.385 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -7.6605	SlogP: 4.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0250007	Sterimol/B1: 2.33841	Sterimol/B2: 4.76797	Sterimol/B3: 4.82649
Sterimol/B4: 4.88529	Sterimol/L: 20.5214

Surface and Volume Properties
Accessible surface: 664.019	Positive charged surface: 384.716	Negative charged surface: 267.948	Volume: 361.25
Hydrophobic surface: 533.445	Hydrophilic surface: 130.574

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.