MMsINC Database Search


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MMsINC code: MMs00239723

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H23N3O3/c27-23(26-13-15-28-16-14-26)21-7-4-12-24-22(21)25-19-8-10-20(11-9-19)29-17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.596 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.20822	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.0440284	Sterimol/B1: 3.69203	Sterimol/B2: 3.91567	Sterimol/B3: 4.30069
Sterimol/B4: 6.41307	Sterimol/L: 20.3497

Surface and Volume Properties
Accessible surface: 681.96	Positive charged surface: 464.341	Negative charged surface: 217.619	Volume: 378
Hydrophobic surface: 618.911	Hydrophilic surface: 63.049

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.