MMsINC Database Search


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MMsINC code: MMs00892494

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOC)cc1

InChI:

InChI=1/C21H25N3O3/c1-4-27-18-9-7-17(8-10-18)24-15(2)23-19-14-16(6-11-20(19)24)21(25)22-12-5-13-26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.074 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.38287	SlogP: 3.49892	Reactive groups: 0

Topological Properties
Globularity: 0.0203156	Sterimol/B1: 2.23634	Sterimol/B2: 3.11115	Sterimol/B3: 3.82336
Sterimol/B4: 10.0749	Sterimol/L: 21.5917

Surface and Volume Properties
Accessible surface: 698.854	Positive charged surface: 494.108	Negative charged surface: 204.746	Volume: 371.125
Hydrophobic surface: 589.109	Hydrophilic surface: 109.745

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.