MMsINC Database Search


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MMsINC code: MMs03670037

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O1CCN(CC1)C(=O)\C(=C/c1ccc(OCC=C)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H23N3O3/c1-2-13-29-18-9-7-17(8-10-18)16-19(23(27)26-11-14-28-15-12-26)22-24-20-5-3-4-6-21(20)25-22/h2-10,16H,1,11-15H2,(H,24,25)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.717 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.79794	SlogP: 3.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0913307	Sterimol/B1: 2.51928	Sterimol/B2: 3.28772	Sterimol/B3: 5.64807
Sterimol/B4: 7.68165	Sterimol/L: 20.11

Surface and Volume Properties
Accessible surface: 677.321	Positive charged surface: 435.544	Negative charged surface: 241.776	Volume: 379.25
Hydrophobic surface: 541.724	Hydrophilic surface: 135.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.