MMsINC Database Search


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MMsINC code: MMs01024911

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

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

InChI:

InChI=1/C21H24N2O4/c1-4-23-19-11-16(27-3)9-10-17(19)18(20(23)21(24)25)13-22-12-14-5-7-15(26-2)8-6-14/h5-11,22H,4,12-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5083 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.62748	SlogP: 4.4656	Reactive groups: 0

Topological Properties
Globularity: 0.081692	Sterimol/B1: 3.12449	Sterimol/B2: 3.70334	Sterimol/B3: 4.59067
Sterimol/B4: 9.38998	Sterimol/L: 16.9006

Surface and Volume Properties
Accessible surface: 657.341	Positive charged surface: 470.094	Negative charged surface: 182.115	Volume: 361
Hydrophobic surface: 517.659	Hydrophilic surface: 139.682

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.