MMsINC Database Search


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MMsINC code: MMs01296737

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C(C)C)C

InChI:

InChI=1/C22H22N2O3/c1-14(2)20(22(26)27-3)24-21(25)17-13-19(15-9-5-4-6-10-15)23-18-12-8-7-11-16(17)18/h4-14,20H,1-3H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.067 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.65365	SlogP: 3.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0950762	Sterimol/B1: 2.50017	Sterimol/B2: 6.06834	Sterimol/B3: 6.15125
Sterimol/B4: 7.66144	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 627.37	Positive charged surface: 383.251	Negative charged surface: 234.279	Volume: 356.75
Hydrophobic surface: 524.937	Hydrophilic surface: 102.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.