MMsINC Database Search


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MMsINC code: MMs01245893

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C21H25N3O4/c1-5-10-24-16-9-7-6-8-15(16)23-19(24)13-22-21(25)14-11-17(26-2)20(28-4)18(12-14)27-3/h6-9,11-12H,5,10,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9489 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.12456	SlogP: 3.9349	Reactive groups: 0

Topological Properties
Globularity: 0.156271	Sterimol/B1: 2.07088	Sterimol/B2: 4.17643	Sterimol/B3: 6.29814
Sterimol/B4: 8.55263	Sterimol/L: 17.3032

Surface and Volume Properties
Accessible surface: 679.124	Positive charged surface: 502.226	Negative charged surface: 176.897	Volume: 373.875
Hydrophobic surface: 568.28	Hydrophilic surface: 110.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.