MMsINC Database Search


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MMsINC code: MMs01582623

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H23N3O2/c1-3-5-12-27-20-11-10-16(14-21(20)26-4-2)13-17(15-23)22-24-18-8-6-7-9-19(18)25-22/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4421 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.74281	SlogP: 5.20468	Reactive groups: 0

Topological Properties
Globularity: 0.0163632	Sterimol/B1: 2.47265	Sterimol/B2: 2.76286	Sterimol/B3: 3.65651
Sterimol/B4: 9.65368	Sterimol/L: 20.995

Surface and Volume Properties
Accessible surface: 700.882	Positive charged surface: 455.83	Negative charged surface: 245.052	Volume: 364
Hydrophobic surface: 555.353	Hydrophilic surface: 145.529

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.