MMsINC Database Search


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MMsINC code: MMs01025014

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(C)C)c1ccc(cc1)CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C22H26N2O4/c1-14(2)28-16-7-5-15(6-8-16)12-23-13-19-18-10-9-17(27-4)11-20(18)24(3)21(19)22(25)26/h5-11,14,23H,12-13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.641 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -3.95469	SlogP: 4.8541	Reactive groups: 0

Topological Properties
Globularity: 0.0894603	Sterimol/B1: 4.39298	Sterimol/B2: 4.48362	Sterimol/B3: 5.838
Sterimol/B4: 6.4266	Sterimol/L: 18.2656

Surface and Volume Properties
Accessible surface: 682.673	Positive charged surface: 480.682	Negative charged surface: 197.407	Volume: 380.625
Hydrophobic surface: 525.367	Hydrophilic surface: 157.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.