MMsINC Database Search


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MMsINC code: MMs00463545

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C)c1ccccc1CN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O

InChI:

InChI=1/C23H23N3O3/c1-23-21-17(16-8-4-5-9-18(16)24-21)11-12-26(23)20(27)14-25(22(23)28)13-15-7-3-6-10-19(15)29-2/h3-10,24H,11-14H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.051 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.41262	SlogP: 3.39667	Reactive groups: 0

Topological Properties
Globularity: 0.0997895	Sterimol/B1: 2.17379	Sterimol/B2: 5.4215	Sterimol/B3: 5.59513
Sterimol/B4: 6.1767	Sterimol/L: 17.0038

Surface and Volume Properties
Accessible surface: 608.879	Positive charged surface: 403.548	Negative charged surface: 200.459	Volume: 372
Hydrophobic surface: 526.695	Hydrophilic surface: 82.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.