MMsINC Database Search


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MMsINC code: MMs03646775

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccccc1-c1c(-c2ccc(OCCC)cc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C23H23N3O2/c1-4-13-28-17-11-9-16(10-12-17)22-19(14-24)23(25)26-15(2)21(22)18-7-5-6-8-20(18)27-3/h5-12H,4,13H2,1-3H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.605 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.3057	SlogP: 4.9753	Reactive groups: 0

Topological Properties
Globularity: 0.148395	Sterimol/B1: 4.37472	Sterimol/B2: 5.60941	Sterimol/B3: 5.68237
Sterimol/B4: 6.79625	Sterimol/L: 16.4848

Surface and Volume Properties
Accessible surface: 650.665	Positive charged surface: 445.524	Negative charged surface: 203.782	Volume: 376
Hydrophobic surface: 482.804	Hydrophilic surface: 167.861

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.