MMsINC Database Search


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MMsINC code: MMs02797217

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)NCCc2ccccc2)ccc1OC

InChI:

InChI=1/C22H23N3O3/c1-27-19-10-9-18(14-20(19)28-2)25-21-11-8-17(15-24-21)22(26)23-13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.555 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.13458	SlogP: 3.81487	Reactive groups: 0

Topological Properties
Globularity: 0.0347774	Sterimol/B1: 2.3405	Sterimol/B2: 2.80352	Sterimol/B3: 4.37651
Sterimol/B4: 9.49343	Sterimol/L: 21.7188

Surface and Volume Properties
Accessible surface: 698.721	Positive charged surface: 490.882	Negative charged surface: 207.84	Volume: 370.625
Hydrophobic surface: 605.943	Hydrophilic surface: 92.778

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.