MMsINC Database Search


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MMsINC code: MMs01582620

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H23N3O2/c1-15(2)10-11-27-20-9-8-16(13-21(20)26-3)12-17(14-23)22-24-18-6-4-5-7-19(18)25-22/h4-9,12-13,15H,10-11H2,1-3H3,(H,24,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.573 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.93082	SlogP: 5.06058	Reactive groups: 0

Topological Properties
Globularity: 0.0211993	Sterimol/B1: 2.27103	Sterimol/B2: 2.43431	Sterimol/B3: 4.88246
Sterimol/B4: 8.83718	Sterimol/L: 21.0273

Surface and Volume Properties
Accessible surface: 676.455	Positive charged surface: 443.888	Negative charged surface: 232.567	Volume: 364.875
Hydrophobic surface: 533.521	Hydrophilic surface: 142.934

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.