MMsINC Database Search


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MMsINC code: MMs02006906

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C

InChI:

InChI=1/C22H24N2O3/c1-4-27-19-8-6-5-7-18(19)22(26)23-12-11-17-13-16-10-9-14(2)15(3)20(16)24-21(17)25/h5-10,13H,4,11-12H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8609 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.91021	SlogP: 3.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0526369	Sterimol/B1: 2.10592	Sterimol/B2: 3.98612	Sterimol/B3: 4.73343
Sterimol/B4: 8.91649	Sterimol/L: 19.43

Surface and Volume Properties
Accessible surface: 673.495	Positive charged surface: 428.354	Negative charged surface: 238.894	Volume: 363.375
Hydrophobic surface: 548.578	Hydrophilic surface: 124.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.