MMsINC Database Search


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MMsINC code: MMs01155908

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H25N3O3/c1-5-24(6-2)22(26)21-15-20(16-8-7-9-19(14-16)28-4)23-25(21)17-10-12-18(27-3)13-11-17/h7-15H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.96 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.88221	SlogP: 4.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0501534	Sterimol/B1: 2.11794	Sterimol/B2: 2.21582	Sterimol/B3: 4.48817
Sterimol/B4: 9.97191	Sterimol/L: 17.2996

Surface and Volume Properties
Accessible surface: 669.188	Positive charged surface: 467.136	Negative charged surface: 202.052	Volume: 375.75
Hydrophobic surface: 576.464	Hydrophilic surface: 92.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.