MMsINC Database Search


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MMsINC code: MMs02577780

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)Nc1cccc(C)c1C)=O)Cc1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-15-7-6-10-19(16(15)2)23-20(25)14-28-22(27)18-11-21(26)24(13-18)12-17-8-4-3-5-9-17/h3-10,18H,11-14H2,1-2H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9069 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.25125	SlogP: 3.10024	Reactive groups: 0

Topological Properties
Globularity: 0.0231443	Sterimol/B1: 3.53881	Sterimol/B2: 3.56382	Sterimol/B3: 3.90131
Sterimol/B4: 5.2105	Sterimol/L: 22.2645

Surface and Volume Properties
Accessible surface: 677.974	Positive charged surface: 422.967	Negative charged surface: 255.006	Volume: 369.625
Hydrophobic surface: 570.028	Hydrophilic surface: 107.946

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.