MMsINC Database Search


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MMsINC code: MMs01156638

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H25N3O3/c1-4-5-14-23-22(26)21-15-20(16-6-10-18(27-2)11-7-16)24-25(21)17-8-12-19(28-3)13-9-17/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4273 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.37798	SlogP: 4.0864	Reactive groups: 0

Topological Properties
Globularity: 0.0250792	Sterimol/B1: 1.97816	Sterimol/B2: 2.80219	Sterimol/B3: 3.34038
Sterimol/B4: 14.9588	Sterimol/L: 16.9796

Surface and Volume Properties
Accessible surface: 702.449	Positive charged surface: 492.99	Negative charged surface: 209.459	Volume: 376.75
Hydrophobic surface: 610.116	Hydrophilic surface: 92.333

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.