MMsINC Database Search


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MMsINC code: MMs01045629

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1ccccc1CN1C=CN(CC(=O)Nc2ccc(cc2)CC)C(=O)C1=O

InChI:

InChI=1/C22H23N3O4/c1-3-16-8-10-18(11-9-16)23-20(26)15-25-13-12-24(21(27)22(25)28)14-17-6-4-5-7-19(17)29-2/h4-13H,3,14-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.196 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.71571	SlogP: 2.80467	Reactive groups: 0

Topological Properties
Globularity: 0.0487007	Sterimol/B1: 3.72166	Sterimol/B2: 3.9135	Sterimol/B3: 4.39548
Sterimol/B4: 5.50035	Sterimol/L: 20.9885

Surface and Volume Properties
Accessible surface: 679.517	Positive charged surface: 445.083	Negative charged surface: 234.434	Volume: 378.875
Hydrophobic surface: 545.875	Hydrophilic surface: 133.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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.