MMsINC Database Search


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MMsINC code: MMs00237649

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)NCc2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C22H23N3O3/c1-15-4-6-16(7-5-15)13-24-22(26)17-8-11-21(23-14-17)25-18-9-10-19(27-2)20(12-18)28-3/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.54703	SlogP: 4.34722	Reactive groups: 0

Topological Properties
Globularity: 0.0549054	Sterimol/B1: 3.40512	Sterimol/B2: 3.43191	Sterimol/B3: 4.1802
Sterimol/B4: 9.41184	Sterimol/L: 19.119

Surface and Volume Properties
Accessible surface: 702.479	Positive charged surface: 496.91	Negative charged surface: 205.569	Volume: 371.625
Hydrophobic surface: 607.536	Hydrophilic surface: 94.943

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.