MMsINC Database Search


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MMsINC code: MMs00964143

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCOC)cc1

InChI:

InChI=1/C21H23N3O3/c1-26-13-5-12-22-21(25)18-14-20(24-19-7-4-3-6-17(18)19)23-15-8-10-16(27-2)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2068 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.44592	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0173731	Sterimol/B1: 2.98078	Sterimol/B2: 3.10782	Sterimol/B3: 3.3474
Sterimol/B4: 9.13981	Sterimol/L: 21.2354

Surface and Volume Properties
Accessible surface: 667.018	Positive charged surface: 481.441	Negative charged surface: 181.064	Volume: 358.75
Hydrophobic surface: 577.251	Hydrophilic surface: 89.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.